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Tb3GeP2Ir9

Alexandria ALEX

Alex-ID: agm004672000 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Tb3GeP2Ir9
Alex-ID
agm004672000
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
282.29
ų
晶胞参数 a
5.6526
Å
晶胞参数 b
5.6526
Å
晶胞参数 c
10.2016
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
Tb3GeP2Ir9
Tb
3.00 · 20.0%
Ge
1.00 · 6.7%
P
2.00 · 13.3%
Ir
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.3384
eV/atom
形成能
-0.4063
eV/atom
校正后总能量
-115.1775
eV
原始总能量
-115.1775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0716
eV
费米能级态密度
9.5000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_90_spg164

分解产物

Tb4Ge9Ir13 TbPIr3 TbIr2 Ir

计算时间

2022-07-01 09:18:02.679221

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: agm004672000).

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 agm004672000
data_agm004672000
_cell_length_a     5.65256
_cell_length_b     5.65256
_cell_length_c     10.20159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.28601
_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 0.33333 0.66667 0.58194 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.66667 0.33333 0.41806 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33333 0.66667 0.16058 1.00000
  P2 P 0.66667 0.33333 0.83942 1.00000
  Ir1 Ir 0.84027 0.15973 0.69240 1.00000
  Ir2 Ir 0.84027 0.68055 0.69240 1.00000
  Ir3 Ir 0.31945 0.15973 0.69240 1.00000
  Ir4 Ir 0.68055 0.84027 0.30760 1.00000
  Ir5 Ir 0.15973 0.31945 0.30760 1.00000
  Ir6 Ir 0.15973 0.84027 0.30760 1.00000
  Ir7 Ir 0.50000 0.00000 0.00000 1.00000
  Ir8 Ir 0.00000 0.50000 0.00000 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
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