ScGa(H4Rh)2

Alexandria ALEX

Alex-ID: agm007448166 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ScGa(H4Rh)2

Alex-ID

agm007448166

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

94.47

Å³

晶胞参数 a

4.2079

晶胞参数 b

4.3502

晶胞参数 c

6.2376

α 角

67.67

β 角

71.50

γ 角

65.67

组成

元素组成（原子分数）

组成信息

化学式

ScGa(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

0.1847

eV/atom

形成能

-0.2138

eV/atom

校正后总能量

-52.5467

原始总能量

-52.5467

电子结构

间接带隙

0.0000

直接带隙

0.2130

费米能级态密度

2.1945

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_204_spg12

分解产物

ScH6Rh H2 GaRh

计算时间

2025-05-27 08:42:17

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: agm007448166).

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 agm007448166
data_agm007448166
_cell_length_a     4.20787
_cell_length_b     4.35024
_cell_length_c     6.23761
_cell_angle_alpha  67.66758
_cell_angle_beta   71.50025
_cell_angle_gamma  65.67478
_cell_volume       94.47315
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94397 0.51649 0.63860 1.00000
  H2 H 0.54436 0.50677 0.14556 1.00000
  H3 H 0.05603 0.48351 0.36140 1.00000
  H4 H 0.45564 0.49323 0.85444 1.00000
  H5 H 0.56202 0.00207 0.33734 1.00000
  H6 H 0.43798 0.99793 0.66266 1.00000
  H7 H 0.05501 0.00651 0.31572 1.00000
  H8 H 0.94499 0.99349 0.68428 1.00000
  Rh1 Rh 0.28615 0.26969 0.15058 1.00000
  Rh2 Rh 0.71385 0.73031 0.84942 1.00000

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