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K4VMo3N8

Alexandria ALEX

Alex-ID: agm044286543 · 空间群: R-3m (#166)

基础信息

化学式
K4VMo3N8
Alex-ID
agm044286543
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
205.81
ų
晶胞参数 a
6.1051
Å
晶胞参数 b
6.1051
Å
晶胞参数 c
7.2859
Å
α 角
65.22
°
β 角
65.22
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4VMo3N8
K
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
0.3000
eV/atom
形成能
-0.3963
eV/atom
校正后总能量
-115.9819
eV
原始总能量
-115.9819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
9.8501
总磁矩
1.2848
μB

其他信息

原型 ID

AB3C4D8_64_spg12

分解产物

K19(Mo2N5)6 Mo15N16 MoN2 VN

计算时间

2024-10-15 06:37:29.950584

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: agm044286543).

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 agm044286543
data_agm044286543
_cell_length_a     6.10506
_cell_length_b     6.10506
_cell_length_c     7.28592
_cell_angle_alpha  65.22250
_cell_angle_beta   65.22250
_cell_angle_gamma  60.00134
_cell_volume       205.80737
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  N1 N 0.27211 0.77718 0.67349 1.00000
  N2 N 0.77716 0.77716 0.67350 1.00000
  N3 N 0.72682 0.72682 0.31953 1.00000
  N4 N 0.77718 0.27211 0.67349 1.00000
  N5 N 0.22282 0.72789 0.32651 1.00000
  N6 N 0.27318 0.27318 0.68047 1.00000
  N7 N 0.22284 0.22284 0.32650 1.00000
  N8 N 0.72789 0.22282 0.32651 1.00000
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