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Er4VMo3N8

Alexandria ALEX

Alex-ID: agm044695779 · 空间群: R-3m (#166)

基础信息

化学式
Er4VMo3N8
Alex-ID
agm044695779
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
186.12
ų
晶胞参数 a
6.4026
Å
晶胞参数 b
6.4026
Å
晶胞参数 c
6.4026
Å
α 角
60.13
°
β 角
60.13
°
γ 角
60.13
°

组成

元素组成(原子分数)
组成信息
化学式
Er4VMo3N8
Er
4.00 · 25.0%
V
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1820
eV/atom
形成能
-1.2537
eV/atom
校正后总能量
-143.5427
eV
原始总能量
-143.5427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
5.8791
总磁矩
0.1455
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

ErMoN2 VN ErN

计算时间

2024-08-16 02:49:10.859668

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: agm044695779).

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 agm044695779
data_agm044695779
_cell_length_a     6.40260
_cell_length_b     6.40260
_cell_length_c     6.40260
_cell_angle_alpha  60.12633
_cell_angle_beta   60.12633
_cell_angle_gamma  60.12633
_cell_volume       186.12063
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.76063 0.25255 0.76063 1.00000
  N2 N 0.76063 0.76063 0.25255 1.00000
  N3 N 0.74327 0.74327 0.74327 1.00000
  N4 N 0.25255 0.76063 0.76063 1.00000
  N5 N 0.74745 0.23937 0.23937 1.00000
  N6 N 0.25673 0.25673 0.25673 1.00000
  N7 N 0.23937 0.23937 0.74745 1.00000
  N8 N 0.23937 0.74745 0.23937 1.00000
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