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AcYRh

Alexandria ALEX

Alex-ID: agm005668484 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
AcYRh
Alex-ID
agm005668484
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
389.16
ų
晶胞参数 a
7.1922
Å
晶胞参数 b
6.7371
Å
晶胞参数 c
8.0485
Å
α 角
93.73
°
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
AcYRh
Ac
4.00 · 33.3%
Y
4.00 · 33.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-0.5328
eV/atom
校正后总能量
-78.0853
eV
原始总能量
-78.0853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0230
eV
费米能级态密度
8.6756
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10965_spg14

分解产物

Y5Rh3 Ac2Rh Ac

计算时间

2023-06-18 15:37:27.788097

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: agm005668484).

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 agm005668484
data_agm005668484
_cell_length_a     7.19222
_cell_length_b     6.73706
_cell_length_c     8.04853
_cell_angle_alpha  93.73405
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.15929
_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 0.41655 0.23873 0.88424 1.00000
  Ac2 Ac 0.58345 0.76127 0.11576 1.00000
  Ac3 Ac 0.91655 0.26127 0.61576 1.00000
  Ac4 Ac 0.08345 0.73873 0.38424 1.00000
  Y1 Y 0.92048 0.24055 0.11678 1.00000
  Y2 Y 0.57952 0.74055 0.61678 1.00000
  Y3 Y 0.07952 0.75945 0.88322 1.00000
  Y4 Y 0.42048 0.25945 0.38322 1.00000
  Rh1 Rh 0.26085 0.50569 0.64231 1.00000
  Rh2 Rh 0.73915 0.49431 0.35769 1.00000
  Rh3 Rh 0.23915 0.00569 0.14231 1.00000
  Rh4 Rh 0.76085 0.99431 0.85769 1.00000
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