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TmTcGe2Rh

Alexandria ALEX

Alex-ID: agm005017159 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
TmTcGe2Rh
Alex-ID
agm005017159
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
89.85
ų
晶胞参数 a
4.2717
Å
晶胞参数 b
4.2717
Å
晶胞参数 c
5.7765
Å
α 角
111.70
°
β 角
111.70
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TmTcGe2Rh
Tm
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-0.6469
eV/atom
校正后总能量
-34.6581
eV
原始总能量
-34.6581
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
2.8199
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Tm(Tc2Ge)2 Tm4Ge6Rh7 TcGe Tm2Tc3Ge4

计算时间

2022-07-04 07:03:58.850951

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: agm005017159).

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 agm005017159
data_agm005017159
_cell_length_a     4.27168
_cell_length_b     4.27168
_cell_length_c     5.77648
_cell_angle_alpha  111.70006
_cell_angle_beta   111.70006
_cell_angle_gamma  90.00000
_cell_volume       89.84635
_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 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62784 0.62784 0.25567 1.00000
  Ge2 Ge 0.37216 0.37216 0.74433 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
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