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Tm2CdGe2Rh5

Alexandria ALEX

Alex-ID: agm005129805 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Tm2CdGe2Rh5
Alex-ID
agm005129805
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
343.00
ų
晶胞参数 a
3.6071
Å
晶胞参数 b
9.7514
Å
晶胞参数 c
9.7514
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2CdGe2Rh5
Tm
4.00 · 20.0%
Cd
2.00 · 10.0%
Ge
4.00 · 20.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-0.7702
eV/atom
校正后总能量
-127.1211
eV
原始总能量
-127.1211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0557
eV
费米能级态密度
2.8245
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Tm3Ge4Rh7 TmCdRh2 Tm(GeRh2)2 Cd41Rh8

计算时间

2022-07-14 20:05:36.227441

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: agm005129805).

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 agm005129805
data_agm005129805
_cell_length_a     3.60707
_cell_length_b     9.75140
_cell_length_c     9.75140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.99586
_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
  Tm1 Tm 0.00000 0.67358 0.17358 1.00000
  Tm2 Tm 0.00000 0.32642 0.82642 1.00000
  Tm3 Tm 0.00000 0.17358 0.32642 1.00000
  Tm4 Tm 0.00000 0.82642 0.67358 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.12516 0.62516 1.00000
  Ge2 Ge 0.00000 0.87484 0.37484 1.00000
  Ge3 Ge 0.00000 0.62516 0.87484 1.00000
  Ge4 Ge 0.00000 0.37484 0.12516 1.00000
  Rh1 Rh 0.50000 0.21139 0.06905 1.00000
  Rh2 Rh 0.50000 0.78861 0.93095 1.00000
  Rh3 Rh 0.50000 0.06905 0.78861 1.00000
  Rh4 Rh 0.50000 0.71139 0.43095 1.00000
  Rh5 Rh 0.50000 0.93095 0.21139 1.00000
  Rh6 Rh 0.50000 0.28861 0.56905 1.00000
  Rh7 Rh 0.50000 0.56905 0.71139 1.00000
  Rh8 Rh 0.50000 0.43095 0.28861 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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