导航

HEAS Data Platform · 材料科学计算数据库

Ac3Ge2Rh3

Alexandria ALEX

Alex-ID: agm009547366 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Ac3Ge2Rh3
Alex-ID
agm009547366
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
776.52
ų
晶胞参数 a
6.2293
Å
晶胞参数 b
8.0384
Å
晶胞参数 c
15.5076
Å
α 角
90.00
°
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
Ac3Ge2Rh3
Ac
12.00 · 37.5%
Ge
8.00 · 25.0%
Rh
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-0.8149
eV/atom
校正后总能量
-200.5328
eV
原始总能量
-200.5328
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
18.4200
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1490_spg62

分解产物

AcGeRh AcRh

计算时间

2025-01-14 17:37:26

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: agm009547366).

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 agm009547366
data_agm009547366
_cell_length_a     6.22927
_cell_length_b     8.03844
_cell_length_c     15.50757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       776.51948
_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
  Ac1 Ac 0.65333 0.98249 0.39261 1.00000
  Ac2 Ac 0.15333 0.51751 0.60739 1.00000
  Ac3 Ac 0.34667 0.01751 0.89261 1.00000
  Ac4 Ac 0.84667 0.48249 0.10739 1.00000
  Ac5 Ac 0.34667 0.01751 0.60739 1.00000
  Ac6 Ac 0.84667 0.48249 0.39261 1.00000
  Ac7 Ac 0.65333 0.98249 0.10739 1.00000
  Ac8 Ac 0.15333 0.51751 0.89261 1.00000
  Ac9 Ac 0.12779 0.84702 0.25000 1.00000
  Ac10 Ac 0.62779 0.65298 0.75000 1.00000
  Ac11 Ac 0.87221 0.15298 0.75000 1.00000
  Ac12 Ac 0.37221 0.34702 0.25000 1.00000
  Ge1 Ge 0.35790 0.63664 0.40550 1.00000
  Ge2 Ge 0.85790 0.86336 0.59450 1.00000
  Ge3 Ge 0.64210 0.36336 0.90550 1.00000
  Ge4 Ge 0.14210 0.13664 0.09450 1.00000
  Ge5 Ge 0.64210 0.36336 0.59450 1.00000
  Ge6 Ge 0.14210 0.13664 0.40550 1.00000
  Ge7 Ge 0.35790 0.63664 0.09450 1.00000
  Ge8 Ge 0.85790 0.86336 0.90550 1.00000
  Rh1 Rh 0.56793 0.69236 0.25000 1.00000
  Rh2 Rh 0.06793 0.80764 0.75000 1.00000
  Rh3 Rh 0.43207 0.30764 0.75000 1.00000
  Rh4 Rh 0.93207 0.19236 0.25000 1.00000
  Rh5 Rh 0.09916 0.84526 0.46271 1.00000
  Rh6 Rh 0.59916 0.65474 0.53729 1.00000
  Rh7 Rh 0.90084 0.15474 0.96271 1.00000
  Rh8 Rh 0.40084 0.34526 0.03729 1.00000
  Rh9 Rh 0.90084 0.15474 0.53729 1.00000
  Rh10 Rh 0.40084 0.34526 0.46271 1.00000
  Rh11 Rh 0.09916 0.84526 0.03729 1.00000
  Rh12 Rh 0.59916 0.65474 0.96271 1.00000
获取直接链接