导航

HEAS Data Platform · 材料科学计算数据库

CeMg5Ru2

Alexandria ALEX

Alex-ID: agm005243196 · 空间群: P4_2/ncm (#138)

Alexandria Database API

基础信息

化学式
CeMg5Ru2
Alex-ID
agm005243196
元素数
3
位点数
32
空间群
P4_2/ncm (#138)
晶系
tetragonal
体积
674.96
ų
晶胞参数 a
7.2367
Å
晶胞参数 b
9.6576
Å
晶胞参数 c
9.6576
Å
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
CeMg5Ru2
Ce
4.00 · 12.5%
Mg
20.00 · 62.5%
Ru
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2377
eV/atom
校正后总能量
-137.4395
eV
原始总能量
-137.4395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0494
eV
费米能级态密度
17.0468
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C5_2739_spg138

分解产物

CeMg5Ru2

计算时间

2024-10-15 17:02:56

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: agm005243196).

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 agm005243196
data_agm005243196
_cell_length_a     7.23672
_cell_length_b     9.65757
_cell_length_c     9.65757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.95927
_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 0.57398 0.75000 0.75000 1.00000
  Ce2 Ce 0.07398 0.75000 0.75000 1.00000
  Ce3 Ce 0.42602 0.25000 0.25000 1.00000
  Ce4 Ce 0.92602 0.25000 0.25000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.84895 0.05065 0.70309 1.00000
  Mg6 Mg 0.34895 0.05065 0.79691 1.00000
  Mg7 Mg 0.34895 0.44935 0.70309 1.00000
  Mg8 Mg 0.84895 0.44935 0.79691 1.00000
  Mg9 Mg 0.84895 0.70309 0.05065 1.00000
  Mg10 Mg 0.34895 0.79691 0.05065 1.00000
  Mg11 Mg 0.34895 0.70309 0.44935 1.00000
  Mg12 Mg 0.84895 0.79691 0.44935 1.00000
  Mg13 Mg 0.15105 0.94935 0.29691 1.00000
  Mg14 Mg 0.65105 0.94935 0.20309 1.00000
  Mg15 Mg 0.65105 0.55065 0.29691 1.00000
  Mg16 Mg 0.15105 0.55065 0.20309 1.00000
  Mg17 Mg 0.15105 0.29691 0.94935 1.00000
  Mg18 Mg 0.65105 0.20309 0.94935 1.00000
  Mg19 Mg 0.65105 0.29691 0.55065 1.00000
  Mg20 Mg 0.15105 0.20309 0.55065 1.00000
  Ru1 Ru 0.65795 0.58516 0.58516 1.00000
  Ru2 Ru 0.15795 0.58516 0.91484 1.00000
  Ru3 Ru 0.15795 0.91484 0.58516 1.00000
  Ru4 Ru 0.65795 0.91484 0.91484 1.00000
  Ru5 Ru 0.34205 0.41484 0.41484 1.00000
  Ru6 Ru 0.84205 0.41484 0.08516 1.00000
  Ru7 Ru 0.84205 0.08516 0.41484 1.00000
  Ru8 Ru 0.34205 0.08516 0.08516 1.00000
获取直接链接