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Tb23Cd4Pt7

Alexandria ALEX

Alex-ID: agm008589054 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Tb23Cd4Pt7
Alex-ID
agm008589054
元素数
3
位点数
68
空间群
P6_3mc (#186)
晶系
hexagonal
体积
1,838.20
ų
晶胞参数 a
9.7695
Å
晶胞参数 b
9.7695
Å
晶胞参数 c
22.2392
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb23Cd4Pt7
Tb
46.00 · 67.6%
Cd
8.00 · 11.8%
Pt
14.00 · 20.6%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.6609
eV/atom
校正后总能量
-350.6520
eV
原始总能量
-350.6519
eV

电子结构

间接带隙
0.0246
eV
直接带隙
0.0323
eV
费米能级态密度
72.6772
总磁矩
0.0026
μB

其他信息

原型 ID

A4B7C23_0_spg186

分解产物

Tb3Pt Tb2Pt Tb4CdPt

计算时间

2024-10-16 05:06:16.255290

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008589054).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008589054
data_agm008589054
_cell_length_a     9.76948
_cell_length_b     9.76948
_cell_length_c     22.23923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1838.20206
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.20706 0.41411 0.72272 1.00000
  Tb2 Tb 0.20706 0.79294 0.72272 1.00000
  Tb3 Tb 0.79294 0.58589 0.22272 1.00000
  Tb4 Tb 0.58589 0.79294 0.72272 1.00000
  Tb5 Tb 0.79294 0.20706 0.22272 1.00000
  Tb6 Tb 0.41411 0.20706 0.22272 1.00000
  Tb7 Tb 0.79317 0.58634 0.94544 1.00000
  Tb8 Tb 0.79317 0.20683 0.94544 1.00000
  Tb9 Tb 0.20683 0.41366 0.44544 1.00000
  Tb10 Tb 0.41366 0.20683 0.94544 1.00000
  Tb11 Tb 0.20683 0.79317 0.44544 1.00000
  Tb12 Tb 0.58634 0.79317 0.44544 1.00000
  Tb13 Tb 0.21109 0.42218 0.99015 1.00000
  Tb14 Tb 0.21109 0.78891 0.99015 1.00000
  Tb15 Tb 0.78891 0.57782 0.49015 1.00000
  Tb16 Tb 0.57782 0.78891 0.99015 1.00000
  Tb17 Tb 0.78891 0.21109 0.49015 1.00000
  Tb18 Tb 0.42218 0.21109 0.49015 1.00000
  Tb19 Tb 0.87138 0.74276 0.63692 1.00000
  Tb20 Tb 0.87138 0.12862 0.63692 1.00000
  Tb21 Tb 0.12862 0.25724 0.13692 1.00000
  Tb22 Tb 0.25724 0.12862 0.63692 1.00000
  Tb23 Tb 0.12862 0.87138 0.13692 1.00000
  Tb24 Tb 0.74276 0.87138 0.13692 1.00000
  Tb25 Tb 0.45665 0.91331 0.85707 1.00000
  Tb26 Tb 0.45665 0.54335 0.85707 1.00000
  Tb27 Tb 0.54335 0.08669 0.35707 1.00000
  Tb28 Tb 0.08669 0.54335 0.85707 1.00000
  Tb29 Tb 0.54335 0.45665 0.35707 1.00000
  Tb30 Tb 0.91331 0.45665 0.35707 1.00000
  Tb31 Tb 0.00000 0.00000 0.99248 1.00000
  Tb32 Tb 0.00000 0.00000 0.49248 1.00000
  Tb33 Tb 0.46113 0.92225 0.58510 1.00000
  Tb34 Tb 0.46113 0.53887 0.58510 1.00000
  Tb35 Tb 0.53887 0.07775 0.08510 1.00000
  Tb36 Tb 0.07775 0.53887 0.58510 1.00000
  Tb37 Tb 0.53887 0.46113 0.08510 1.00000
  Tb38 Tb 0.92225 0.46113 0.08510 1.00000
  Tb39 Tb 0.80340 0.60680 0.78370 1.00000
  Tb40 Tb 0.80340 0.19660 0.78370 1.00000
  Tb41 Tb 0.19660 0.39320 0.28370 1.00000
  Tb42 Tb 0.39320 0.19660 0.78370 1.00000
  Tb43 Tb 0.19660 0.80340 0.28370 1.00000
  Tb44 Tb 0.60680 0.80340 0.28370 1.00000
  Tb45 Tb 0.66667 0.33333 0.64000 1.00000
  Tb46 Tb 0.33333 0.66667 0.14000 1.00000
  Cd1 Cd 0.00000 0.00000 0.74920 1.00000
  Cd2 Cd 0.00000 0.00000 0.24920 1.00000
  Cd3 Cd 0.10943 0.21886 0.86441 1.00000
  Cd4 Cd 0.10943 0.89057 0.86441 1.00000
  Cd5 Cd 0.89057 0.78114 0.36441 1.00000
  Cd6 Cd 0.78114 0.89057 0.86441 1.00000
  Cd7 Cd 0.89057 0.10943 0.36441 1.00000
  Cd8 Cd 0.21886 0.10943 0.36441 1.00000
  Pt1 Pt 0.52367 0.04735 0.70999 1.00000
  Pt2 Pt 0.52367 0.47633 0.70999 1.00000
  Pt3 Pt 0.47633 0.95265 0.20999 1.00000
  Pt4 Pt 0.95265 0.47633 0.70999 1.00000
  Pt5 Pt 0.47633 0.52367 0.20999 1.00000
  Pt6 Pt 0.04735 0.52367 0.20999 1.00000
  Pt7 Pt 0.66667 0.33333 0.86008 1.00000
  Pt8 Pt 0.33333 0.66667 0.36008 1.00000
  Pt9 Pt 0.14197 0.28395 0.56282 1.00000
  Pt10 Pt 0.14197 0.85803 0.56282 1.00000
  Pt11 Pt 0.85803 0.71605 0.06282 1.00000
  Pt12 Pt 0.71605 0.85803 0.56282 1.00000
  Pt13 Pt 0.85803 0.14197 0.06282 1.00000
  Pt14 Pt 0.28395 0.14197 0.06282 1.00000
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