TbCr(H4Rh)2

Alexandria ALEX

Alex-ID: agm007305871 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TbCr(H4Rh)2

Alex-ID

agm007305871

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

105.38

Å³

晶胞参数 a

3.6654

晶胞参数 b

4.9153

晶胞参数 c

6.4011

α 角

99.38

β 角

90.06

γ 角

111.83

组成

元素组成（原子分数）

组成信息

化学式

TbCr(H4Rh)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1037

eV/atom

形成能

-0.2788

eV/atom

校正后总能量

-58.2220

原始总能量

-58.2220

电子结构

间接带隙

0.0000

直接带隙

0.0441

费米能级态密度

2.5758

总磁矩

3.9672

μB

其他信息

原型 ID

ABC2D8_1147_spg12

分解产物

CrHRh CrH TbH6Rh H8Rh3

计算时间

2024-03-05 21:10:09.914479

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: agm007305871).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007305871
data_agm007305871
_cell_length_a     3.66540
_cell_length_b     4.91532
_cell_length_c     6.40112
_cell_angle_alpha  99.37598
_cell_angle_beta   90.06344
_cell_angle_gamma  111.83301
_cell_volume       105.38406
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13647 0.26586 0.24116 1.00000
  H2 H 0.79830 0.59469 0.13441 1.00000
  H3 H 0.49151 0.97660 0.16524 1.00000
  H4 H 0.86353 0.73414 0.75884 1.00000
  H5 H 0.20170 0.40531 0.86559 1.00000
  H6 H 0.50849 0.02340 0.83476 1.00000
  H7 H 0.65430 0.30904 0.55327 1.00000
  H8 H 0.34570 0.69096 0.44673 1.00000
  Rh1 Rh 0.68981 0.38263 0.81669 1.00000
  Rh2 Rh 0.31019 0.61737 0.18331 1.00000

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