Ce3(MgOs)2

Alexandria ALEX

Alex-ID: agm010097089 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式

Ce3(MgOs)2

Alex-ID

agm010097089

元素数

位点数

空间群

Pbcm (#57)

晶系

orthorhombic

体积

634.22

Å³

晶胞参数 a

6.3366

晶胞参数 b

6.9173

晶胞参数 c

14.4695

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

Ce3(MgOs)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1653

eV/atom

校正后总能量

-178.4286

原始总能量

-178.4286

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

47.1479

总磁矩

3.8878

μB

其他信息

原型 ID

A2B2C3_13_spg57

分解产物

Ce3(MgOs)2

计算时间

2025-01-26 08:19:14

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: agm010097089).

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 agm010097089
data_agm010097089
_cell_length_a     6.33658
_cell_length_b     6.91727
_cell_length_c     14.46950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.22415
_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 0.58768 0.02329 0.61920 1.00000
  Ce2 Ce 0.41232 0.97671 0.11920 1.00000
  Ce3 Ce 0.41232 0.52329 0.88080 1.00000
  Ce4 Ce 0.58768 0.47671 0.38080 1.00000
  Ce5 Ce 0.41232 0.97671 0.38080 1.00000
  Ce6 Ce 0.58768 0.02329 0.88080 1.00000
  Ce7 Ce 0.58768 0.47671 0.11920 1.00000
  Ce8 Ce 0.41232 0.52329 0.61920 1.00000
  Ce9 Ce 0.85202 0.68880 0.75000 1.00000
  Ce10 Ce 0.14798 0.31120 0.25000 1.00000
  Ce11 Ce 0.14798 0.18880 0.75000 1.00000
  Ce12 Ce 0.85202 0.81120 0.25000 1.00000
  Mg1 Mg 0.09833 0.90168 0.57536 1.00000
  Mg2 Mg 0.90167 0.09832 0.07536 1.00000
  Mg3 Mg 0.90167 0.40168 0.92464 1.00000
  Mg4 Mg 0.09833 0.59832 0.42464 1.00000
  Mg5 Mg 0.90167 0.09832 0.42464 1.00000
  Mg6 Mg 0.09833 0.90168 0.92464 1.00000
  Mg7 Mg 0.09833 0.59832 0.07536 1.00000
  Mg8 Mg 0.90167 0.40168 0.57536 1.00000
  Os1 Os 0.71611 0.75000 0.50000 1.00000
  Os2 Os 0.28389 0.25000 0.00000 1.00000
  Os3 Os 0.28389 0.25000 0.50000 1.00000
  Os4 Os 0.71611 0.75000 0.00000 1.00000
  Os5 Os 0.29144 0.82228 0.75000 1.00000
  Os6 Os 0.70856 0.17772 0.25000 1.00000
  Os7 Os 0.70856 0.32228 0.75000 1.00000
  Os8 Os 0.29144 0.67772 0.25000 1.00000

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