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Ga3Ir2Rh

Alexandria ALEX

Alex-ID: agm017321423 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ga3Ir2Rh
Alex-ID
agm017321423
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
170.58
ų
晶胞参数 a
6.8465
Å
晶胞参数 b
6.8465
Å
晶胞参数 c
6.0874
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.29
°

组成

元素组成（原子分数）
组成信息
化学式
Ga3Ir2Rh
Ga
6.00 · 50.0%
Ir
4.00 · 33.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
-0.4863
eV/atom
校正后总能量
-74.1585
eV
原始总能量
-74.1585
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0536
eV
费米能级态密度
3.9448
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_229_spg2

分解产物

Ga3Ir2Rh

计算时间

2024-09-26 04:59:06.445330

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: agm017321423).

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 agm017321423
data_agm017321423
_cell_length_a     6.84650
_cell_length_b     6.84650
_cell_length_c     6.08740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.28722
_cell_volume       170.57985
_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
  Ga1 Ga 0.83263 0.16737 0.25281 1.00000
  Ga2 Ga 0.50000 0.50000 0.74832 1.00000
  Ga3 Ga 0.16737 0.83263 0.74719 1.00000
  Ga4 Ga 0.83263 0.16737 0.74719 1.00000
  Ga5 Ga 0.16737 0.83263 0.25281 1.00000
  Ga6 Ga 0.50000 0.50000 0.25168 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.33335 0.66665 0.00000 1.00000
  Ir4 Ir 0.66665 0.33335 0.00000 1.00000
  Rh1 Rh 0.33380 0.66620 0.50000 1.00000
  Rh2 Rh 0.66620 0.33380 0.50000 1.00000
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