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Tb3Ge4Pd7

Alexandria ALEX

Alex-ID: agm005694053 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Ge4Pd7
Alex-ID
agm005694053
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
253.62
ų
晶胞参数 a
4.1074
Å
晶胞参数 b
8.1366
Å
晶胞参数 c
8.4308
Å
α 角
70.91
°
β 角
75.90
°
γ 角
75.38
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ge4Pd7
Tb
3.00 · 21.4%
Ge
4.00 · 28.6%
Pd
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-0.8528
eV/atom
校正后总能量
-80.6560
eV
原始总能量
-80.6560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.0705
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

TbGePd2 TbGe2Pd3

计算时间

2023-06-29 16:21:44.540514

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: agm005694053).

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 agm005694053
data_agm005694053
_cell_length_a     4.10737
_cell_length_b     8.13663
_cell_length_c     8.43080
_cell_angle_alpha  70.90996
_cell_angle_beta   75.90130
_cell_angle_gamma  75.38042
_cell_volume       253.61551
_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 0.32470 0.17869 0.17191 1.00000
  Tb2 Tb 0.67530 0.82131 0.82809 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66297 0.43761 0.23646 1.00000
  Ge2 Ge 0.33703 0.56239 0.76354 1.00000
  Ge3 Ge 0.89134 0.89144 0.32588 1.00000
  Ge4 Ge 0.10866 0.10856 0.67412 1.00000
  Pd1 Pd 0.30718 0.85422 0.53142 1.00000
  Pd2 Pd 0.48945 0.23450 0.78659 1.00000
  Pd3 Pd 0.83070 0.41185 0.92675 1.00000
  Pd4 Pd 0.69282 0.14578 0.46858 1.00000
  Pd5 Pd 0.16930 0.58815 0.07325 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51055 0.76550 0.21341 1.00000
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