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SnHRhAu

Alexandria ALEX

Alex-ID: agm007491607 · 空间群: P2_1/m (#11)

基础信息

化学式
SnHRhAu
Alex-ID
agm007491607
元素数
4
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
120.14
ų
晶胞参数 a
3.3240
Å
晶胞参数 b
3.6916
Å
晶胞参数 c
9.8545
Å
α 角
83.47
°
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
SnHRhAu
Sn
2.00 · 25.0%
H
2.00 · 25.0%
Rh
2.00 · 25.0%
Au
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1239
eV/atom
形成能
-0.1250
eV/atom
校正后总能量
-36.7428
eV
原始总能量
-36.7428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0732
eV
费米能级态密度
2.8090
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_63_spg11

分解产物

H6Au SnRh Au

计算时间

2024-03-06 04:32:19.674328

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: agm007491607).

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 agm007491607
data_agm007491607
_cell_length_a     3.32396
_cell_length_b     3.69161
_cell_length_c     9.85450
_cell_angle_alpha  83.47308
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.13851
_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
  Sn1 Sn 0.25000 0.35960 0.25158 1.00000
  Sn2 Sn 0.75000 0.64040 0.74842 1.00000
  H1 H 0.75000 0.14358 0.95696 1.00000
  H2 H 0.25000 0.85642 0.04304 1.00000
  Rh1 Rh 0.75000 0.90701 0.12614 1.00000
  Rh2 Rh 0.25000 0.09299 0.87386 1.00000
  Au1 Au 0.25000 0.22399 0.57526 1.00000
  Au2 Au 0.75000 0.77601 0.42474 1.00000
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