导航

HEAS Data Platform · 材料科学计算数据库

Tm5(InRh)2

Alexandria ALEX

Alex-ID: agm005564985 · 空间群: Cmce (#64)

基础信息

化学式
Tm5(InRh)2
Alex-ID
agm005564985
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
450.89
ų
晶胞参数 a
7.3941
Å
晶胞参数 b
7.5017
Å
晶胞参数 c
8.9525
Å
α 角
114.77
°
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
Tm5(InRh)2
Tm
10.00 · 55.6%
In
4.00 · 22.2%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0776
eV/atom
形成能
-0.6039
eV/atom
校正后总能量
-96.0697
eV
原始总能量
-96.0697
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
12.0910
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_258_spg64

分解产物

Tm11In9Rh4 Tm5Rh3 Tm4InRh

计算时间

2023-06-03 06:23:04.829923

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: agm005564985).

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 agm005564985
data_agm005564985
_cell_length_a     7.39407
_cell_length_b     7.50174
_cell_length_c     8.95249
_cell_angle_alpha  114.76990
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.89349
_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
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.83382 0.78750 0.23277 1.00000
  Tm4 Tm 0.16618 0.44527 0.23277 1.00000
  Tm5 Tm 0.33382 0.94527 0.23277 1.00000
  Tm6 Tm 0.66618 0.28750 0.23277 1.00000
  Tm7 Tm 0.16618 0.21250 0.76723 1.00000
  Tm8 Tm 0.83382 0.55473 0.76723 1.00000
  Tm9 Tm 0.66618 0.05473 0.76723 1.00000
  Tm10 Tm 0.33382 0.71250 0.76723 1.00000
  In1 In 0.00000 0.22152 0.44303 1.00000
  In2 In 0.50000 0.72152 0.44303 1.00000
  In3 In 0.00000 0.77848 0.55697 1.00000
  In4 In 0.50000 0.27848 0.55697 1.00000
  Rh1 Rh 0.63546 0.86537 0.00000 1.00000
  Rh2 Rh 0.36454 0.13463 1.00000 1.00000
  Rh3 Rh 0.13546 0.63463 1.00000 1.00000
  Rh4 Rh 0.86454 0.36537 0.00000 1.00000
获取直接链接