基础信息
化学式
Na2TbO3
MP-ID
mp-706872
元素数
3
位点数
96
密度
5.4936
g/cm³
体积
1,223.11
ų
晶胞参数 a
7.2228
Å
晶胞参数 b
7.2261
Å
晶胞参数 c
25.0686
Å
α 角
82.42
°
β 角
82.93
°
γ 角
71.18
°
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 |
|---|---|---|---|
| 13.00 | 6.8115 | 27.3 | (1,0,0) |
| 13.01 | 6.8068 | 79.4 | (0,1,0) |
| 13.15 | 6.7344 | 19.0 | (0,1,1) |
| 13.18 | 6.7165 | 31.9 | (1,0,1) |
| 13.78 | 6.4280 | 24.7 | (1,0,-1) |
| 13.83 | 6.4046 | 8.9 | (0,1,-1) |
| 14.22 | 6.2283 | 12.4 | (0,1,2) |
| 14.29 | 6.1965 | 6.7 | (1,0,2) |
| 15.38 | 5.7626 | 8.2 | (1,0,-2) |
| 15.46 | 5.7318 | 2.5 | (0,1,-2) |
| 15.82 | 5.6019 | 1.7 | (1,1,2) |
| 16.04 | 5.5240 | 1.3 | (0,1,3) |
| 16.23 | 5.4622 | 3.7 | (1,1,-1) |
| 17.25 | 5.1407 | 4.4 | (1,1,3) |
| 17.58 | 5.0451 | 1.4 | (1,0,-3) |
| 17.87 | 4.9633 | 14.3 | (1,1,-2) |
| 19.26 | 4.6088 | 3.7 | (1,1,4) |
| 20.04 | 4.4310 | 1.5 | (1,1,-3) |
| 21.26 | 4.1793 | 1.5 | (1,0,5) |
| 21.69 | 4.0969 | 3.8 | (1,1,5) |
| 22.28 | 3.9905 | 100.0 | (1,-1,-2) |
| 22.59 | 3.9364 | 2.1 | (1,1,-4) |
| 23.23 | 3.8294 | 1.4 | (0,1,-5) |
| 24.10 | 3.6929 | 1.7 | (0,1,6) |
能量属性
形成能/原子
-2.23136
eV/atom
能量/原子
-5.92556
eV/atom
凸包距离
0.2860
eV/atom
未修正能量
-5.6931
eV/atom
体积/原子
12.74
ų
c/a 比
3.4708
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
7.9939
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.006540
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-706872
参考引用
The crystal structure and related material properties of Na2TbO3 were obtained from the Materials Project database (MP-ID: mp-706872, 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 7.22275400
_cell_length_b 7.22604605
_cell_length_c 25.06854898
_cell_angle_alpha 82.42197667
_cell_angle_beta 82.93358136
_cell_angle_gamma 71.18300233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TbO3
_chemical_formula_sum 'Na32 Tb16 O48'
_cell_volume 1223.10753165
_cell_formula_units_Z 16
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
Na Na0 1 0.82650000 0.49108100 0.86869700 1.0
Na Na1 1 0.17352500 0.57290400 0.81285300 1.0
Na Na2 1 0.61167000 0.50520900 0.56109200 1.0
Na Na3 1 0.50624500 0.49271600 0.73767500 1.0
Na Na4 1 0.16033700 0.26196600 0.75414500 1.0
Na Na5 1 0.08119000 0.53371000 0.31473300 1.0
Na Na6 1 0.00000000 0.50000000 0.50000000 1.0
Na Na7 1 0.66139700 0.24376400 0.49503100 1.0
Na Na8 1 0.49375500 0.50728400 0.26232500 1.0
Na Na9 1 0.16009900 0.25654400 0.24709600 1.0
Na Na10 1 0.35796300 0.20440400 0.86679500 1.0
Na Na11 1 0.00000000 0.50000000 0.00000000 1.0
Na Na12 1 0.76498900 0.15977600 0.00042000 1.0
Na Na13 1 0.88440300 0.24690600 0.61876200 1.0
Na Na14 1 0.59703200 0.72643900 0.63499000 1.0
Na Na15 1 0.40296800 0.27356100 0.36501000 1.0
Na Na16 1 0.11559700 0.75309400 0.38123800 1.0
Na Na17 1 0.05762900 0.19145600 0.93313600 1.0
Na Na18 1 0.94355300 0.18342800 0.10609400 1.0
Na Na19 1 0.64203700 0.79559600 0.13320500 1.0
Na Na20 1 0.83990100 0.74345600 0.75290400 1.0
Na Na21 1 0.05644700 0.81657200 0.89390600 1.0
Na Na22 1 0.33860300 0.75623600 0.50496900 1.0
Na Na23 1 0.94237100 0.80854400 0.06686400 1.0
Na Na24 1 0.91881000 0.46629000 0.68526700 1.0
Na Na25 1 0.83966300 0.73803400 0.24585500 1.0
Na Na26 1 0.38833000 0.49479100 0.43890800 1.0
Na Na27 1 0.23501100 0.84022400 0.99958000 1.0
Na Na28 1 0.25559200 0.50267900 0.62901000 1.0
Na Na29 1 0.82647500 0.42709600 0.18714700 1.0
Na Na30 1 0.74440800 0.49732100 0.37099000 1.0
Na Na31 1 0.17350000 0.50891900 0.13130300 1.0
Tb Tb32 1 0.16240900 0.88723700 0.68952000 1.0
Tb Tb33 1 0.70847400 0.85721100 0.43532000 1.0
Tb Tb34 1 0.23081100 0.85379100 0.18794500 1.0
Tb Tb35 1 0.63911700 0.85805300 0.94173700 1.0
Tb Tb36 1 0.56601700 0.53711300 0.06569100 1.0
Tb Tb37 1 0.56487000 0.10658600 0.68764100 1.0
Tb Tb38 1 0.05621400 0.14145600 0.43353700 1.0
Tb Tb39 1 0.54861100 0.16275600 0.18294800 1.0
Tb Tb40 1 0.45138900 0.83724400 0.81705200 1.0
Tb Tb41 1 0.94378600 0.85854400 0.56646300 1.0
Tb Tb42 1 0.43513000 0.89341400 0.31235900 1.0
Tb Tb43 1 0.76918900 0.14620900 0.81205500 1.0
Tb Tb44 1 0.43398300 0.46288700 0.93430900 1.0
Tb Tb45 1 0.29152600 0.14278900 0.56468000 1.0
Tb Tb46 1 0.83759100 0.11276300 0.31048000 1.0
Tb Tb47 1 0.36088300 0.14194700 0.05826300 1.0
O O48 1 0.16161100 0.58752100 0.72400000 1.0
O O49 1 0.66720400 0.57386000 0.47028900 1.0
O O50 1 0.57726100 0.40069400 0.65050300 1.0
O O51 1 0.24055800 0.17838900 0.65376300 1.0
O O52 1 0.18101700 0.56229000 0.22172000 1.0
O O53 1 0.07829600 0.44026200 0.40740700 1.0
O O54 1 0.10849500 0.09599100 0.83776000 1.0
O O55 1 0.76128100 0.16408300 0.40110600 1.0
O O56 1 0.68403300 0.52108500 0.97241900 1.0
O O57 1 0.50412000 0.49291600 0.16688600 1.0
O O58 1 0.62325800 0.07449400 0.57969700 1.0
O O59 1 0.26263900 0.16663600 0.15268600 1.0
O O60 1 0.11290900 0.93126300 0.80412100 1.0
O O61 1 0.13827900 0.47519100 0.90087100 1.0
O O62 1 0.14597500 0.12014900 0.34036800 1.0
O O63 1 0.48857500 0.14824200 0.77731700 1.0
O O64 1 0.69659000 0.18504300 0.90317000 1.0
O O65 1 0.60948800 0.92203300 0.54485400 1.0
O O66 1 0.47076200 0.82638800 0.72206000 1.0
O O67 1 0.62663000 0.19628200 0.08987500 1.0
O O68 1 0.00469800 0.16606800 0.52763300 1.0
O O69 1 0.86997000 0.10494600 0.71877100 1.0
O O70 1 0.13003000 0.89505400 0.28122900 1.0
O O71 1 0.99530200 0.83393200 0.47236700 1.0
O O72 1 0.52923800 0.17361200 0.27794000 1.0
O O73 1 0.39051200 0.07796700 0.45514600 1.0
O O74 1 0.59743700 0.85493200 0.03732300 1.0
O O75 1 0.51142500 0.85175800 0.22268300 1.0
O O76 1 0.85402500 0.87985100 0.65963200 1.0
O O77 1 0.08015400 0.15628200 0.02247700 1.0
O O78 1 0.88709100 0.06873700 0.19587900 1.0
O O79 1 0.73736100 0.83336400 0.84731400 1.0
O O80 1 0.91984600 0.84371800 0.97752300 1.0
O O81 1 0.37674200 0.92550600 0.42030300 1.0
O O82 1 0.49588000 0.50708400 0.83311400 1.0
O O83 1 0.40256300 0.14506800 0.96267700 1.0
O O84 1 0.23871900 0.83591700 0.59889400 1.0
O O85 1 0.89150500 0.90400900 0.16224000 1.0
O O86 1 0.92170400 0.55973800 0.59259300 1.0
O O87 1 0.81898300 0.43771000 0.77828000 1.0
O O88 1 0.75944200 0.82161100 0.34623700 1.0
O O89 1 0.37337000 0.80371800 0.91012500 1.0
O O90 1 0.42273900 0.59930600 0.34949700 1.0
O O91 1 0.33279600 0.42614000 0.52971100 1.0
O O92 1 0.30341000 0.81495700 0.09683000 1.0
O O93 1 0.86172100 0.52480900 0.09912900 1.0
O O94 1 0.83838900 0.41247900 0.27600000 1.0
O O95 1 0.31596700 0.47891500 0.02758100 1.0
