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Ca3Nb4NiN8

Alexandria ALEX

Alex-ID: agm055367481 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca3Nb4NiN8
Alex-ID
agm055367481
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
192.13
ų
晶胞参数 a
6.6505
Å
晶胞参数 b
6.6505
Å
晶胞参数 c
6.6505
Å
α 角
56.70
°
β 角
56.70
°
γ 角
56.70
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Nb4NiN8
Ca
3.00 · 18.8%
Nb
4.00 · 25.0%
Ni
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1224
eV/atom
形成能
-1.0622
eV/atom
校正后总能量
-132.6846
eV
原始总能量
-132.6846
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0224
eV
费米能级态密度
10.0938
总磁矩
1.1474
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Nb5N6 CaN6 Ca2NbN3 Ni3N

计算时间

2024-10-15 06:14:45.674549

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: agm055367481).

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 agm055367481
data_agm055367481
_cell_length_a     6.65047
_cell_length_b     6.65047
_cell_length_c     6.65047
_cell_angle_alpha  56.69796
_cell_angle_beta   56.69796
_cell_angle_gamma  56.69796
_cell_volume       192.13064
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  N1 N 0.26037 0.76431 0.26037 1.00000
  N2 N 0.76431 0.26037 0.26037 1.00000
  N3 N 0.23976 0.23976 0.23976 1.00000
  N4 N 0.26037 0.26037 0.76431 1.00000
  N5 N 0.73963 0.73963 0.23569 1.00000
  N6 N 0.76024 0.76024 0.76024 1.00000
  N7 N 0.23569 0.73963 0.73963 1.00000
  N8 N 0.73963 0.23569 0.73963 1.00000
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