Ce(MgBi)3

Alexandria ALEX

Alex-ID: agm005994865 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce(MgBi)3

Alex-ID

agm005994865

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

453.17

Å³

晶胞参数 a

4.5445

晶胞参数 b

9.0758

晶胞参数 c

11.9260

α 角

73.67

β 角

79.02

γ 角

75.50

组成

元素组成（原子分数）

组成信息

化学式

Ce(MgBi)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0544

eV/atom

形成能

-0.3277

eV/atom

校正后总能量

-49.3095

原始总能量

-49.3095

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

14.2284

总磁矩

1.9723

μB

其他信息

原型 ID

AB3C3_703_spg12

分解产物

Ce(MgBi)3

计算时间

2023-08-06 08:57:53.377967

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: agm005994865).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005994865
data_agm005994865
_cell_length_a     4.54454
_cell_length_b     9.07584
_cell_length_c     11.92596
_cell_angle_alpha  73.66773
_cell_angle_beta   79.01722
_cell_angle_gamma  75.50013
_cell_volume       453.17287
_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
  Ce1 Ce 0.26930 0.73591 0.72548 1.00000
  Ce2 Ce 0.73070 0.26409 0.27452 1.00000
  Mg1 Mg 0.31395 0.95443 0.41767 1.00000
  Mg2 Mg 0.68605 0.04557 0.58233 1.00000
  Mg3 Mg 0.32584 0.36256 0.98577 1.00000
  Mg4 Mg 0.67416 0.63744 0.01423 1.00000
  Mg5 Mg 0.95763 0.84643 0.23831 1.00000
  Mg6 Mg 0.04237 0.15357 0.76169 1.00000
  Bi1 Bi 0.12166 0.26244 0.49421 1.00000
  Bi2 Bi 0.87834 0.73756 0.50579 1.00000
  Bi3 Bi 0.39548 0.05336 0.15567 1.00000
  Bi4 Bi 0.60452 0.94664 0.84433 1.00000
  Bi5 Bi 0.86102 0.45419 0.82377 1.00000
  Bi6 Bi 0.13898 0.54581 0.17623 1.00000

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