导航

HEAS Data Platform · 材料科学计算数据库

Ac2Ce2MnBi2

Alexandria ALEX

Alex-ID: agm024244948 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ac2Ce2MnBi2
Alex-ID
agm024244948
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
222.82
ų
晶胞参数 a
9.8639
Å
晶胞参数 b
9.8639
Å
晶胞参数 c
9.8639
Å
α 角
151.16
°
β 角
151.16
°
γ 角
41.24
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Ce2MnBi2
Ac
2.00 · 28.6%
Ce
2.00 · 28.6%
Mn
1.00 · 14.3%
Bi
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5901
eV/atom
校正后总能量
-41.1471
eV
原始总能量
-41.1471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.7122
总磁矩
-0.0006
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Ac2Ce2MnBi2

计算时间

2024-09-04 23:08:34.875277

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: agm024244948).

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 agm024244948
data_agm024244948
_cell_length_a     9.86387
_cell_length_b     9.86387
_cell_length_c     9.86387
_cell_angle_alpha  151.15938
_cell_angle_beta   151.15938
_cell_angle_gamma  41.24217
_cell_volume       222.82263
_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 0.16961 0.16961 0.00000 1.00000
  Ac2 Ac 0.83039 0.83039 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.36409 0.36409 0.00000 1.00000
  Bi2 Bi 0.63591 0.63591 0.00000 1.00000
获取直接链接