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CeNd2MgAs4

Alexandria ALEX

Alex-ID: agm004862229 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CeNd2MgAs4
Alex-ID
agm004862229
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
208.73
ų
晶胞参数 a
4.2298
Å
晶胞参数 b
7.2857
Å
晶胞参数 c
7.1993
Å
α 角
70.19
°
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
CeNd2MgAs4
Ce
1.00 · 12.5%
Nd
2.00 · 25.0%
Mg
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0848
eV/atom
形成能
-1.1736
eV/atom
校正后总能量
-45.0605
eV
原始总能量
-45.0605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
2.1694
总磁矩
0.1126
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

CeNd5As6 Ce3MgAs5 Mg3As2 NdAs

计算时间

2022-07-17 02:51:15.738094

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: agm004862229).

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 agm004862229
data_agm004862229
_cell_length_a     4.22984
_cell_length_b     7.28571
_cell_length_c     7.19934
_cell_angle_alpha  70.18701
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       208.73161
_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 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.73503 0.75541 1.00000
  As2 As 1.00000 0.26497 0.24459 1.00000
  As3 As 0.50000 0.74126 0.25397 1.00000
  As4 As 0.50000 0.25874 0.74603 1.00000
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