基础信息
化学式
Na2TbO3
MP-ID
mp-686281
元素数
3
位点数
144
密度
5.7346
g/cm³
体积
1,757.56
ų
晶胞参数 a
7.4068
Å
晶胞参数 b
7.2345
Å
晶胞参数 c
41.3221
Å
α 角
100.01
°
β 角
100.61
°
γ 角
121.46
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.87 | 6.3837 | 100.0 | (1,-1,0) |
| 14.02 | 6.3170 | 10.4 | (1,0,-2) |
| 14.06 | 6.2996 | 6.9 | (1,-1,1) |
| 14.07 | 6.2955 | 10.8 | (1,-1,-1) |
| 14.17 | 6.2511 | 11.5 | (1,0,-3) |
| 14.25 | 6.2159 | 6.2 | (1,0,-1) |
| 14.61 | 6.0621 | 2.8 | (1,-1,2) |
| 14.63 | 6.0549 | 8.5 | (1,-1,-2) |
| 14.68 | 6.0330 | 10.0 | (1,0,-4) |
| 14.84 | 5.9702 | 2.8 | (1,0,0) |
| 15.00 | 5.9078 | 1.2 | (0,1,-4) |
| 15.17 | 5.8423 | 1.2 | (0,1,0) |
| 15.52 | 5.7097 | 6.2 | (1,-1,-3) |
| 15.53 | 5.7063 | 5.2 | (1,0,-5) |
| 15.82 | 5.6014 | 2.3 | (0,1,-5) |
| 16.06 | 5.5181 | 2.4 | (0,1,1) |
| 16.66 | 5.3225 | 24.4 | (1,0,-6) |
| 16.69 | 5.3131 | 3.5 | (1,-1,-4) |
| 16.93 | 5.2382 | 20.6 | (0,1,-6) |
| 17.23 | 5.1478 | 2.0 | (0,1,2) |
| 18.01 | 4.9242 | 1.2 | (1,0,-7) |
| 18.08 | 4.9072 | 1.5 | (1,-1,-5) |
| 18.26 | 4.8582 | 2.7 | (0,1,-7) |
| 18.61 | 4.7681 | 1.8 | (0,1,3) |
能量属性
形成能/原子
-2.23575
eV/atom
能量/原子
-5.92995
eV/atom
凸包距离
0.2816
eV/atom
未修正能量
-5.5865
eV/atom
体积/原子
12.21
ų
c/a 比
5.5789
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
23.6125
μB
磁有序
FM
磁性位点数
46
磁化强度/体积
0.013430
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0114
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4088
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
50.572%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.2280
越小混合越稳定
VEC
3.833
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.9206
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-686281
参考引用
The crystal structure and related material properties of Na2TbO3 were obtained from the Materials Project database (MP-ID: mp-686281, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Na2TbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40681333
_cell_length_b 7.23449821
_cell_length_c 41.32207297
_cell_angle_alpha 100.01460549
_cell_angle_beta 100.60760053
_cell_angle_gamma 121.46143575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na48 Tb24 O72'
_cell_volume 1757.56033012
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.06497837 0.93448078 0.87424279 1.0
Tb Tb1 1 0.06732989 0.93427707 0.70789164 1.0
Tb Tb2 1 0.06798956 0.93321700 0.54188052 1.0
Tb Tb3 1 0.06802548 0.92939273 0.37508199 1.0
Tb Tb4 1 0.10042012 0.95395825 0.20807762 1.0
Tb Tb5 1 0.05059852 0.89431573 0.04197074 1.0
Tb Tb6 1 0.42469518 0.55556303 0.87526042 1.0
Tb Tb7 1 0.43074926 0.56283502 0.70757451 1.0
Tb Tb8 1 0.21144552 0.72956353 0.12317262 1.0
Tb Tb9 1 0.43611449 0.56821674 0.54207925 1.0
Tb Tb10 1 0.57695126 0.42077436 0.95795669 1.0
Tb Tb11 1 0.43373147 0.56945530 0.37571464 1.0
Tb Tb12 1 0.56626853 0.43054470 0.79095236 1.0
Tb Tb13 1 0.42304874 0.57922564 0.20870931 1.0
Tb Tb14 1 0.56388551 0.43178326 0.62458775 1.0
Tb Tb15 1 0.56925074 0.43716498 0.45909149 1.0
Tb Tb16 1 0.57530482 0.44443697 0.29140658 1.0
Tb Tb17 1 0.89957988 0.04604175 0.95858838 1.0
Tb Tb18 1 0.93197452 0.07060727 0.79158501 1.0
Tb Tb19 1 0.93201044 0.06678300 0.62478648 1.0
Tb Tb20 1 0.78855448 0.27043647 0.04349438 1.0
Tb Tb21 1 0.93267011 0.06572293 0.45877436 1.0
Tb Tb22 1 0.93502163 0.06551922 0.29242421 1.0
Tb Tb23 1 0.94940148 0.10568427 0.12469626 1.0
Na Na24 1 -0.00294697 0.49801634 0.83279948 1.0
Na Na25 1 0.27924690 0.79627392 0.95818422 1.0
Na Na26 1 0.99700717 0.49775308 0.66599809 1.0
Na Na27 1 0.25308242 0.74849395 0.79138632 1.0
Na Na28 1 0.00299283 0.50224692 0.50066891 1.0
Na Na29 1 0.13763343 0.36876667 0.91809698 1.0
Na Na30 1 0.49858448 0.99521756 0.91404000 1.0
Na Na31 1 0.24973574 0.74295237 0.62419446 1.0
Na Na32 1 0.00294697 0.50198366 0.33386652 1.0
Na Na33 1 0.13401759 0.36368772 0.74924579 1.0
Na Na34 1 0.25318669 0.74688311 0.45872868 1.0
Na Na35 1 0.94649389 0.46959590 0.16891787 1.0
Na Na36 1 0.13766541 0.36016096 0.58258868 1.0
Na Na37 1 0.24693261 0.74577271 0.29210406 1.0
Na Na38 1 0.60972724 0.80461661 0.00050672 1.0
Na Na39 1 0.05350611 0.53040410 0.99774913 1.0
Na Na40 1 0.13412388 0.36246623 0.41623986 1.0
Na Na41 1 0.36019811 0.12924505 0.83275279 1.0
Na Na42 1 0.63508636 0.86397832 0.83353710 1.0
Na Na43 1 0.13311636 0.36329814 0.24951521 1.0
Na Na44 1 0.35635773 0.12670008 0.66555471 1.0
Na Na45 1 0.63611143 0.86556850 0.66635564 1.0
Na Na46 1 0.23095612 0.36275092 0.08331093 1.0
Na Na47 1 0.36388857 0.13443150 0.50031136 1.0
Na Na48 1 0.64364227 0.87329992 0.50111129 1.0
Na Na49 1 0.86688364 0.63670186 0.91715179 1.0
Na Na50 1 0.36491364 0.13602168 0.33312990 1.0
Na Na51 1 0.63980189 0.87075495 0.33391421 1.0
Na Na52 1 0.40856159 0.58385283 0.04095809 1.0
Na Na53 1 0.50388564 0.00336911 0.75009737 1.0
Na Na54 1 0.86587612 0.63753377 0.75042614 1.0
Na Na55 1 0.39027276 0.19538339 0.16615928 1.0
Na Na56 1 0.66151017 0.82848853 0.16472909 1.0
Na Na57 1 0.75306739 0.25422729 0.87456294 1.0
Na Na58 1 0.50000000 0.00000000 0.58333300 1.0
Na Na59 1 0.86233459 0.63983904 0.58407832 1.0
Na Na60 1 0.33848983 0.17151147 0.00193791 1.0
Na Na61 1 0.74681331 0.25311689 0.70793732 1.0
Na Na62 1 0.49611436 -0.00336911 0.41656963 1.0
Na Na63 1 0.86598241 0.63631228 0.41742121 1.0
Na Na64 1 0.59143841 0.41614717 0.12570891 1.0
Na Na65 1 0.75026426 0.25704763 0.54247254 1.0
Na Na66 1 0.50141552 0.00478244 0.25262700 1.0
Na Na67 1 0.86236657 0.63123333 0.24856902 1.0
Na Na68 1 0.74691758 0.25150605 0.37528068 1.0
Na Na69 1 0.50000000 0.00000000 0.08333300 1.0
Na Na70 1 0.76904388 0.63724908 0.08335607 1.0
Na Na71 1 0.72075310 0.20372608 0.20848178 1.0
O O72 1 0.14231142 0.65221308 0.89420785 1.0
O O73 1 0.14824786 0.65262913 0.72643917 1.0
O O74 1 0.35323526 0.84707910 0.85490450 1.0
O O75 1 0.05385543 0.21112789 0.85384695 1.0
O O76 1 0.13550162 0.64180500 0.56123345 1.0
O O77 1 0.35143795 0.84669011 0.68975690 1.0
O O78 1 0.28204142 0.42280408 0.97698870 1.0
O O79 1 0.05497361 0.20774376 0.68718043 1.0
O O80 1 0.13903660 0.64581479 0.39496375 1.0
O O81 1 0.36102057 0.85524988 0.52222232 1.0
O O82 1 0.29390164 0.43937961 0.81175343 1.0
O O83 1 0.19828980 0.05219654 0.93848055 1.0
O O84 1 0.05818770 0.20729716 0.52075207 1.0
O O85 1 0.15717550 0.66281195 0.22670460 1.0
O O86 1 0.36153542 0.85561840 0.35544222 1.0
O O87 1 0.29524748 0.44082978 0.64519025 1.0
O O88 1 0.55194828 0.69732080 0.93720931 1.0
O O89 1 0.20119930 0.05586403 0.77092256 1.0
O O90 1 0.05723149 0.20644659 0.35394623 1.0
O O91 1 0.10989360 0.62836819 0.06170921 1.0
O O92 1 0.35574220 0.85902751 0.18838307 1.0
O O93 1 0.29471079 0.44328105 0.47812754 1.0
O O94 1 0.44086558 0.28109298 0.89581101 1.0
O O95 1 0.55530453 0.70576826 0.77056062 1.0
O O96 1 0.20161803 0.05269878 0.60427847 1.0
O O97 1 0.06207987 0.21846069 0.18693587 1.0
O O98 1 0.79108729 0.94148174 0.89557460 1.0
O O99 1 0.39282998 0.91564025 0.02126707 1.0
O O100 1 0.29749589 0.44723000 0.31194095 1.0
O O101 1 0.44184435 0.29056204 0.72904446 1.0
O O102 1 0.55352067 0.70591098 0.60387627 1.0
O O103 1 0.20650475 0.05659402 0.43836834 1.0
O O104 1 0.02254782 0.18648712 0.02068393 1.0
O O105 1 0.79349525 0.94340598 0.72829866 1.0
O O106 1 0.29015021 0.46590129 0.14542346 1.0
O O107 1 0.44647933 0.29408902 0.56278973 1.0
O O108 1 0.55815565 0.70943796 0.43762254 1.0
O O109 1 0.70250411 0.55277000 0.85472505 1.0
O O110 1 0.20891271 0.05851826 0.27109240 1.0
O O111 1 0.93792013 0.78153931 0.97973113 1.0
O O112 1 0.79838197 0.94730122 0.56238753 1.0
O O113 1 0.44469547 0.29423174 0.39610638 1.0
O O114 1 0.55913442 0.71890702 0.27085599 1.0
O O115 1 0.70528921 0.55671895 0.68853946 1.0
O O116 1 0.64425780 0.14097249 0.97828393 1.0
O O117 1 0.18738371 0.02534086 0.10427576 1.0
O O118 1 0.94276851 0.79355341 0.81271977 1.0
O O119 1 0.79880070 0.94413597 0.39574444 1.0
O O120 1 0.44805172 0.30267920 0.22945769 1.0
O O121 1 0.54945872 0.74109693 0.10519895 1.0
O O122 1 0.70475252 0.55917022 0.52147675 1.0
O O123 1 0.63846458 0.14438160 0.81122478 1.0
O O124 1 0.84282450 0.33718805 0.93996240 1.0
O O125 1 0.94181230 0.79270284 0.64591493 1.0
O O126 1 0.80171020 0.94780346 0.22818645 1.0
O O127 1 0.45054128 0.25890307 0.06146705 1.0
O O128 1 0.70609836 0.56062039 0.35491257 1.0
O O129 1 0.63897943 0.14475012 0.64444368 1.0
O O130 1 0.86096340 0.35418521 0.77170225 1.0
O O131 1 0.94502639 0.79225624 0.47948657 1.0
O O132 1 0.81261629 0.97465914 0.06239024 1.0
O O133 1 0.71795858 0.57719592 0.18967830 1.0
O O134 1 0.64856205 0.15330989 0.47691010 1.0
O O135 1 0.86449838 0.35819500 0.60543355 1.0
O O136 1 0.94614457 0.78887211 0.31281905 1.0
O O137 1 0.70984979 0.53409871 0.02124354 1.0
O O138 1 0.64676474 0.15292090 0.31176250 1.0
O O139 1 0.85175214 0.34737087 0.44022783 1.0
O O140 1 0.97745218 0.81351288 0.14598307 1.0
O O141 1 0.60717002 0.08435975 0.14539893 1.0
O O142 1 0.85768858 0.34778692 0.27245815 1.0
O O143 1 0.89010640 0.37163181 0.10495779 1.0
