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CeSm2VN5

Alexandria ALEX

Alex-ID: agm052007189 · 空间群: I4/mcm (#140)

基础信息

化学式
CeSm2VN5
Alex-ID
agm052007189
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
247.26
ų
晶胞参数 a
7.2769
Å
晶胞参数 b
7.2769
Å
晶胞参数 c
7.2769
Å
α 角
125.31
°
β 角
125.31
°
γ 角
81.03
°

组成

元素组成(原子分数)
组成信息
化学式
CeSm2VN5
Ce
2.00 · 11.1%
Sm
4.00 · 22.2%
V
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-1.4909
eV/atom
校正后总能量
-155.3601
eV
原始总能量
-155.3601
eV

电子结构

间接带隙
0.2206
eV
直接带隙
0.2856
eV
费米能级态密度
-0.5556
总磁矩
0.2857
μB

其他信息

原型 ID

ABC2D5_389_spg140

分解产物

Ce3N4 CeN2 Sm3(VN3)2 CeSm5N6

计算时间

2024-11-17 04:35:26.310520

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: agm052007189).

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 agm052007189
data_agm052007189
_cell_length_a     7.27690
_cell_length_b     7.27690
_cell_length_c     7.27690
_cell_angle_alpha  125.30989
_cell_angle_beta   125.30989
_cell_angle_gamma  81.02537
_cell_volume       247.25585
_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 0.75000 0.75000 0.00000 1.00000
  Ce2 Ce 0.25000 0.25000 0.00000 1.00000
  Sm1 Sm 0.67210 0.17210 0.84420 1.00000
  Sm2 Sm 0.17210 0.32790 0.50000 1.00000
  Sm3 Sm 0.82790 0.67210 0.50000 1.00000
  Sm4 Sm 0.32790 0.82790 0.15580 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
  N1 N 0.50092 0.30176 0.50000 1.00000
  N2 N 0.19824 0.99908 0.50000 1.00000
  N3 N 0.49908 0.69824 0.50000 1.00000
  N4 N 0.69824 0.19824 0.19916 1.00000
  N5 N 0.99908 0.49908 0.80084 1.00000
  N6 N 0.30176 0.80176 0.80084 1.00000
  N7 N 0.00092 0.50092 0.19916 1.00000
  N8 N 0.80176 0.00092 0.50000 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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