K10(Mo2N5)3

Alexandria ALEX

Alex-ID: agm007985752 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

K10(Mo2N5)3

Alex-ID

agm007985752

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

1,263.85

Å³

晶胞参数 a

11.7228

晶胞参数 b

11.7228

晶胞参数 c

11.7228

α 角

65.01

β 角

65.01

γ 角

65.01

组成

元素组成（原子分数）

组成信息

化学式

K10(Mo2N5)3

20.00 · 32.3%

12.00 · 19.4%

30.00 · 48.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6064

eV/atom

校正后总能量

-428.1898

原始总能量

-428.1898

电子结构

间接带隙

0.0000

直接带隙

0.0073

费米能级态密度

9.8883

总磁矩

0.0000

μB

其他信息

原型 ID

A6B10C15_0_spg167

分解产物

K10(Mo2N5)3

计算时间

2024-09-20 20:32:54.808294

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: agm007985752).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007985752
data_agm007985752
_cell_length_a     11.72279
_cell_length_b     11.72279
_cell_length_c     11.72279
_cell_angle_alpha  65.01376
_cell_angle_beta   65.01376
_cell_angle_gamma  65.01376
_cell_volume       1263.84717
_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 0.34301 0.93926 0.04765 1.00000
  K2 K 0.93926 0.04765 0.34301 1.00000
  K3 K 0.04765 0.34301 0.93926 1.00000
  K4 K 0.40904 0.09096 0.25000 1.00000
  K5 K 0.09096 0.25000 0.40904 1.00000
  K6 K 0.25000 0.40904 0.09096 1.00000
  K7 K 0.56074 0.15699 0.45235 1.00000
  K8 K 0.15699 0.45235 0.56074 1.00000
  K9 K 0.45235 0.56074 0.15699 1.00000
  K10 K 0.50000 0.50000 0.50000 1.00000
  K11 K 0.54765 0.43926 0.84301 1.00000
  K12 K 0.84301 0.54765 0.43926 1.00000
  K13 K 0.43926 0.84301 0.54765 1.00000
  K14 K 0.75000 0.59096 0.90904 1.00000
  K15 K 0.90904 0.75000 0.59096 1.00000
  K16 K 0.59096 0.90904 0.75000 1.00000
  K17 K 0.95235 0.65699 0.06074 1.00000
  K18 K 0.06074 0.95235 0.65699 1.00000
  K19 K 0.65699 0.06074 0.95235 1.00000
  K20 K 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.09884 0.69831 0.25377 1.00000
  Mo2 Mo 0.25377 0.09884 0.69831 1.00000
  Mo3 Mo 0.69831 0.25377 0.09884 1.00000
  Mo4 Mo 0.40116 0.24623 0.80169 1.00000
  Mo5 Mo 0.75377 0.19831 0.59884 1.00000
  Mo6 Mo 0.80169 0.40116 0.24623 1.00000
  Mo7 Mo 0.19831 0.59884 0.75377 1.00000
  Mo8 Mo 0.24623 0.80169 0.40116 1.00000
  Mo9 Mo 0.59884 0.75377 0.19831 1.00000
  Mo10 Mo 0.30169 0.74623 0.90116 1.00000
  Mo11 Mo 0.74623 0.90116 0.30169 1.00000
  Mo12 Mo 0.90116 0.30169 0.74623 1.00000
  N1 N 0.21286 0.75013 0.08032 1.00000
  N2 N 0.75013 0.08032 0.21286 1.00000
  N3 N 0.08032 0.21286 0.75013 1.00000
  N4 N 0.18961 0.97483 0.37661 1.00000
  N5 N 0.62991 0.87009 0.25000 1.00000
  N6 N 0.37661 0.18961 0.97483 1.00000
  N7 N 0.31039 0.12339 0.52517 1.00000
  N8 N 0.87009 0.25000 0.62991 1.00000
  N9 N 0.97483 0.37661 0.18961 1.00000
  N10 N 0.52517 0.31039 0.12339 1.00000
  N11 N 0.25000 0.62991 0.87009 1.00000
  N12 N 0.12339 0.52517 0.31039 1.00000
  N13 N 0.58032 0.25013 0.71286 1.00000
  N14 N 0.74987 0.28714 0.41968 1.00000
  N15 N 0.28714 0.41968 0.74987 1.00000
  N16 N 0.71286 0.58032 0.25013 1.00000
  N17 N 0.25013 0.71286 0.58032 1.00000
  N18 N 0.41968 0.74987 0.28714 1.00000
  N19 N 0.87661 0.47483 0.68961 1.00000
  N20 N 0.75000 0.37009 0.12991 1.00000
  N21 N 0.47483 0.68961 0.87661 1.00000
  N22 N 0.02517 0.62339 0.81039 1.00000
  N23 N 0.12991 0.75000 0.37009 1.00000
  N24 N 0.68961 0.87661 0.47483 1.00000
  N25 N 0.62339 0.81039 0.02517 1.00000
  N26 N 0.37009 0.12991 0.75000 1.00000
  N27 N 0.81039 0.02517 0.62339 1.00000
  N28 N 0.91968 0.78714 0.24987 1.00000
  N29 N 0.24987 0.91968 0.78714 1.00000
  N30 N 0.78714 0.24987 0.91968 1.00000

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