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AcCeRh2

Alexandria ALEX

Alex-ID: agm005690107 · 空间群: Fmmm (#69)

基础信息

化学式
AcCeRh2
Alex-ID
agm005690107
元素数
3
位点数
8
空间群
Fmmm (#69)
晶系
orthorhombic
体积
220.29
ų
晶胞参数 a
4.3164
Å
晶胞参数 b
4.3164
Å
晶胞参数 c
12.2100
Å
α 角
99.13
°
β 角
99.13
°
γ 角
95.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcCeRh2
Ac
2.00 · 25.0%
Ce
2.00 · 25.0%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2135
eV/atom
形成能
-0.5369
eV/atom
校正后总能量
-53.7857
eV
原始总能量
-53.7857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
8.5945
总磁矩
0.2399
μB

其他信息

原型 ID

ABC2_9516_spg69

分解产物

CeRh AcRh

计算时间

2023-07-13 10:43:05.003904

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: agm005690107).

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 agm005690107
data_agm005690107
_cell_length_a     4.31642
_cell_length_b     4.31642
_cell_length_c     12.20997
_cell_angle_alpha  99.13008
_cell_angle_beta   99.13008
_cell_angle_gamma  94.99746
_cell_volume       220.28629
_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 0.18888 0.18888 0.87667 1.00000
  Ac2 Ac 0.81112 0.81112 0.12333 1.00000
  Ce1 Ce 0.42722 0.42722 0.35859 1.00000
  Ce2 Ce 0.57278 0.57278 0.64141 1.00000
  Rh1 Rh 0.67803 0.67803 0.85461 1.00000
  Rh2 Rh 0.79534 0.20466 0.50000 1.00000
  Rh3 Rh 0.32197 0.32197 0.14539 1.00000
  Rh4 Rh 0.20466 0.79534 0.50000 1.00000
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