基础信息
化学式
Tb6Ta4Al43
MP-ID
mp-1208500
元素数
3
位点数
106
密度
5.0273
g/cm³
体积
1,874.51
ų
晶胞参数 a
11.0321
Å
晶胞参数 b
11.0321
Å
晶胞参数 c
17.7844
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.95 | 8.8922 | 3.3 | (0,0,0,2) |
| 16.07 | 5.5161 | 9.0 | (2,-1,-1,0) |
| 16.07 | 5.5161 | 17.9 | (1,1,-2,0) |
| 16.83 | 5.2685 | 28.9 | (2,-1,-1,1) |
| 16.83 | 5.2685 | 28.9 | (2,-1,-1,-1) |
| 16.83 | 5.2685 | 57.7 | (1,1,-2,1) |
| 16.83 | 5.2685 | 28.9 | (1,-2,1,-1) |
| 16.83 | 5.2685 | 28.9 | (1,1,-2,-1) |
| 18.57 | 4.7771 | 100.0 | (2,0,-2,0) |
| 18.57 | 4.7770 | 50.0 | (0,2,-2,0) |
| 18.93 | 4.6874 | 6.9 | (2,-1,-1,2) |
| 18.93 | 4.6874 | 6.9 | (1,1,-2,2) |
| 18.93 | 4.6874 | 6.9 | (1,-2,1,2) |
| 18.93 | 4.6874 | 13.8 | (2,-1,-1,-2) |
| 18.93 | 4.6874 | 6.9 | (1,1,-2,-2) |
| 21.11 | 4.2082 | 24.9 | (2,0,-2,2) |
| 21.11 | 4.2082 | 24.9 | (2,-2,0,2) |
| 21.11 | 4.2082 | 24.9 | (2,-2,0,-2) |
| 21.11 | 4.2082 | 24.9 | (0,2,-2,2) |
| 21.11 | 4.2082 | 24.9 | (2,0,-2,-2) |
| 21.11 | 4.2082 | 24.9 | (0,2,-2,-2) |
| 22.01 | 4.0383 | 3.0 | (2,-1,-1,3) |
| 22.01 | 4.0383 | 3.0 | (1,1,-2,3) |
| 22.01 | 4.0383 | 3.0 | (1,-2,1,3) |
能量属性
形成能/原子
-0.34127
eV/atom
能量/原子
-13.00553
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-13.0055
eV/atom
体积/原子
17.68
ų
c/a 比
1.6121
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
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Al · 0.811
元素家族
PostTransition-Noble
溶质分数
0.189
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
0.6113
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.0822
J/mol·K
Ω 参数
1.2997
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
6.870%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1612
越小混合越稳定
VEC
3.830
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.654
kJ/mol 且负值为放热混合
熵归一化
0.5564
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-1208500
参考引用
The crystal structure and related material properties of Tb6Ta4Al43 were obtained from the Materials Project database (MP-ID: mp-1208500, 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_Tb6Ta4Al43
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03212727
_cell_length_b 11.03210771
_cell_length_c 17.78439008
_cell_angle_alpha 90.00002080
_cell_angle_beta 89.99982129
_cell_angle_gamma 120.00007323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6Ta4Al43
_chemical_formula_sum 'Tb12 Ta8 Al86'
_cell_volume 1874.50690073
_cell_formula_units_Z 2
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 0.53093595 0.00000040 0.59627920 1.0
Tb Tb1 1 0.46906601 0.00000023 0.40372533 1.0
Tb Tb2 1 0.00000011 0.53093607 0.59627823 1.0
Tb Tb3 1 0.46906553 0.00000048 0.09628246 1.0
Tb Tb4 1 -0.00000004 0.53093577 0.90371333 1.0
Tb Tb5 1 0.00000027 0.46906582 0.40372581 1.0
Tb Tb6 1 0.53093619 0.00000034 0.90371261 1.0
Tb Tb7 1 0.00000098 0.46906611 0.09628211 1.0
Tb Tb8 1 0.46906360 0.46906361 0.59627834 1.0
Tb Tb9 1 0.53093488 0.53093466 0.40372557 1.0
Tb Tb10 1 0.53093419 0.53093383 0.09628229 1.0
Tb Tb11 1 0.46906325 0.46906369 0.90371313 1.0
Ta Ta12 1 0.00000634 0.00000294 0.49998723 1.0
Ta Ta13 1 -0.00000018 -0.00000028 0.00002228 1.0
Ta Ta14 1 0.72653747 0.00000021 0.74999477 1.0
Ta Ta15 1 0.27346723 0.00000009 0.25000676 1.0
Ta Ta16 1 -0.00000103 0.72654045 0.74999356 1.0
Ta Ta17 1 -0.00000038 0.27345989 0.25000619 1.0
Ta Ta18 1 0.27345716 0.27345698 0.74999240 1.0
Ta Ta19 1 0.72654077 0.72653993 0.25000516 1.0
Al Al20 1 0.15306803 0.59708453 0.74999150 1.0
Al Al21 1 0.84693106 0.40291578 0.25000806 1.0
Al Al22 1 0.40291505 0.55598436 0.74999147 1.0
Al Al23 1 0.59708595 0.15306855 0.74999145 1.0
Al Al24 1 0.59708618 0.44401616 0.25000782 1.0
Al Al25 1 0.40291404 0.84693207 0.25000815 1.0
Al Al26 1 0.44401760 0.84693265 0.74999152 1.0
Al Al27 1 0.55598313 0.40291595 0.74999144 1.0
Al Al28 1 0.55598217 0.15306839 0.25000809 1.0
Al Al29 1 0.44401570 0.59708426 0.25000793 1.0
Al Al30 1 0.84693202 0.44401779 0.74999156 1.0
Al Al31 1 0.15306969 0.55598433 0.25000803 1.0
Al Al32 1 0.15898133 0.00000008 0.11525212 1.0
Al Al33 1 0.84100733 -0.00000006 0.88474677 1.0
Al Al34 1 0.00000064 0.15898047 0.11525320 1.0
Al Al35 1 0.84101535 -0.00000034 0.61524957 1.0
Al Al36 1 -0.00000226 0.15898057 0.38475362 1.0
Al Al37 1 -0.00000114 0.84100765 0.88474632 1.0
Al Al38 1 0.15898285 0.00000040 0.38475374 1.0
Al Al39 1 -0.00000177 0.84101579 0.61524823 1.0
Al Al40 1 0.84102012 0.84101943 0.11525326 1.0
Al Al41 1 0.15898649 0.15898651 0.88474344 1.0
Al Al42 1 0.15898169 0.15898199 0.61524807 1.0
Al Al43 1 0.84101913 0.84101844 0.38475249 1.0
Al Al44 1 0.24744412 0.49488755 0.49999945 1.0
Al Al45 1 0.75255655 0.50511314 0.49999949 1.0
Al Al46 1 0.50511353 0.75255711 0.49999962 1.0
Al Al47 1 0.75255513 0.50511044 0.00000005 1.0
Al Al48 1 0.49489075 0.24744532 0.00000028 1.0
Al Al49 1 0.49488708 0.24744329 0.49999945 1.0
Al Al50 1 0.24744555 0.49489028 0.00000050 1.0
Al Al51 1 0.50511028 0.75255586 0.00000023 1.0
Al Al52 1 0.24744426 0.75255707 0.49999940 1.0
Al Al53 1 0.75255632 0.24744351 0.49999955 1.0
Al Al54 1 0.75255552 0.24744539 -0.00000016 1.0
Al Al55 1 0.24744520 0.75255556 0.00000078 1.0
Al Al56 1 0.14787721 0.00000382 0.74999373 1.0
Al Al57 1 0.85212503 0.00000004 0.25000273 1.0
Al Al58 1 0.00000471 0.14787814 0.74999650 1.0
Al Al59 1 -0.00000458 0.85211926 0.25000228 1.0
Al Al60 1 0.85212578 0.85212102 0.74999684 1.0
Al Al61 1 0.14787654 0.14788090 0.25000291 1.0
Al Al62 1 0.33333332 0.66666654 0.62501085 1.0
Al Al63 1 0.66666706 0.33333376 0.37498951 1.0
Al Al64 1 0.66666662 0.33333326 0.12498769 1.0
Al Al65 1 0.66666610 0.33333387 0.87501133 1.0
Al Al66 1 0.33333320 0.66666649 0.87501176 1.0
Al Al67 1 0.33333345 0.66666648 0.12498814 1.0
Al Al68 1 0.33333425 0.66666701 0.37498938 1.0
Al Al69 1 0.66666565 0.33333254 0.62501060 1.0
Al Al70 1 0.25455935 0.00000031 0.52960674 1.0
Al Al71 1 0.74544041 -0.00000038 0.47039151 1.0
Al Al72 1 -0.00000033 0.25455857 0.52960730 1.0
Al Al73 1 0.74543788 0.00000021 0.02961365 1.0
Al Al74 1 0.00000105 0.25456164 0.97038976 1.0
Al Al75 1 0.00000010 0.74544168 0.47039000 1.0
Al Al76 1 0.25456232 0.00000099 0.97038963 1.0
Al Al77 1 0.99999999 0.74543808 0.02961365 1.0
Al Al78 1 0.74544112 0.74544194 0.52960673 1.0
Al Al79 1 0.25455812 0.25455772 0.47039039 1.0
Al Al80 1 0.25456182 0.25456114 0.02961224 1.0
Al Al81 1 0.74543876 0.74543974 0.97038989 1.0
Al Al82 1 0.15828781 0.39474550 0.66291338 1.0
Al Al83 1 0.84171079 0.60525178 0.33708429 1.0
Al Al84 1 0.60525266 0.76354282 0.66291392 1.0
Al Al85 1 0.84170956 0.60524453 0.16292701 1.0
Al Al86 1 0.39475353 0.15829155 0.83707333 1.0
Al Al87 1 0.39475012 0.23645912 0.33708478 1.0
Al Al88 1 0.15829075 0.39475339 0.83707332 1.0
Al Al89 1 0.60524464 0.84170956 0.16292660 1.0
Al Al90 1 0.23645723 0.84171132 0.66291300 1.0
Al Al91 1 0.39475132 0.23646175 0.16292901 1.0
Al Al92 1 0.76353652 0.60524674 0.83707298 1.0
Al Al93 1 0.76353996 0.15828897 0.33708509 1.0
Al Al94 1 0.60524463 0.76353678 0.83707332 1.0
Al Al95 1 0.23646243 0.39474996 0.16292951 1.0
Al Al96 1 0.60525144 0.84171090 0.33708503 1.0
Al Al97 1 0.39474544 0.15828825 0.66291347 1.0
Al Al98 1 0.76353516 0.15829044 0.16292655 1.0
Al Al99 1 0.23645873 0.39474758 0.33708465 1.0
Al Al100 1 0.23646363 0.84170937 0.83707402 1.0
Al Al101 1 0.76354273 0.60525015 0.66291615 1.0
Al Al102 1 0.84170854 0.23646322 0.83707358 1.0
Al Al103 1 0.15828947 0.76353863 0.16292921 1.0
Al Al104 1 0.15829065 0.76354142 0.33708478 1.0
Al Al105 1 0.84171037 0.23645698 0.66291404 1.0
