TbGe(H4Rh)2

Alexandria ALEX

Alex-ID: agm007453595 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TbGe(H4Rh)2

Alex-ID

agm007453595

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

107.06

Å³

晶胞参数 a

4.3156

晶胞参数 b

4.4216

晶胞参数 c

6.3470

α 角

72.47

β 角

111.16

γ 角

101.86

组成

元素组成（原子分数）

组成信息

化学式

TbGe(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

0.1978

eV/atom

形成能

-0.2337

eV/atom

校正后总能量

-52.6750

原始总能量

-52.6750

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.2693

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_45_spg166

分解产物

Ge2Rh3 TbH6Rh GeH8 GeRh

计算时间

2024-10-15 11:15:36.255790

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: agm007453595).

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 agm007453595
data_agm007453595
_cell_length_a     4.31563
_cell_length_b     4.42162
_cell_length_c     6.34697
_cell_angle_alpha  72.46675
_cell_angle_beta   111.16357
_cell_angle_gamma  101.86107
_cell_volume       107.05783
_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 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92679 0.45471 0.31917 1.00000
  H2 H 0.62957 0.52158 0.89786 1.00000
  H3 H 0.07321 0.54529 0.68083 1.00000
  H4 H 0.37043 0.47842 0.10214 1.00000
  H5 H 0.49876 0.94508 0.62356 1.00000
  H6 H 0.50124 0.05492 0.37644 1.00000
  H7 H 0.11209 0.08344 0.68050 1.00000
  H8 H 0.88791 0.91656 0.31950 1.00000
  Rh1 Rh 0.34187 0.79409 0.84087 1.00000
  Rh2 Rh 0.65813 0.20591 0.15913 1.00000

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