CaNb2N3

Alexandria ALEX

Alex-ID: agm033555352 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

CaNb2N3

Alex-ID

agm033555352

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

282.71

Å³

晶胞参数 a

10.6058

晶胞参数 b

10.1128

晶胞参数 c

5.5884

α 角

79.28

β 角

69.54

γ 角

31.18

组成

元素组成（原子分数）

组成信息

化学式

CaNb2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-1.2319

eV/atom

校正后总能量

-213.5610

原始总能量

-213.5610

电子结构

间接带隙

0.0000

直接带隙

0.0788

费米能级态密度

9.9042

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2988_spg70

分解产物

CaNbN2 NbN

计算时间

2024-10-14 19:28:19.934451

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: agm033555352).

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 agm033555352
data_agm033555352
_cell_length_a     10.60579
_cell_length_b     10.11280
_cell_length_c     5.58839
_cell_angle_alpha  79.28438
_cell_angle_beta   69.53551
_cell_angle_gamma  31.18011
_cell_volume       282.70557
_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 0.91667 0.91667 0.08333 1.00000
  Ca2 Ca 0.33333 0.33333 0.16667 1.00000
  Ca3 Ca 0.16667 0.16667 0.33333 1.00000
  Ca4 Ca 0.08333 0.08333 0.91667 1.00000
  Nb1 Nb 0.99917 0.99917 0.50083 1.00000
  Nb2 Nb 0.41795 0.41795 0.58205 1.00000
  Nb3 Nb 0.83205 0.83205 0.66795 1.00000
  Nb4 Nb 0.25083 0.25083 0.74917 1.00000
  Nb5 Nb 0.74917 0.74917 0.25083 1.00000
  Nb6 Nb 0.66795 0.66795 0.83205 1.00000
  Nb7 Nb 0.58205 0.58205 0.41795 1.00000
  Nb8 Nb 0.50083 0.50083 0.99917 1.00000
  N1 N 0.16620 0.67328 0.34897 1.00000
  N2 N 0.67328 0.16620 0.81155 1.00000
  N3 N 0.08380 0.57672 0.90103 1.00000
  N4 N 0.57672 0.08380 0.43845 1.00000
  N5 N 0.98224 0.51776 0.51776 1.00000
  N6 N 0.51776 0.98224 0.98224 1.00000
  N7 N 0.43845 0.90103 0.57672 1.00000
  N8 N 0.90103 0.43845 0.08380 1.00000
  N9 N 0.81155 0.34897 0.67328 1.00000
  N10 N 0.34897 0.81155 0.16620 1.00000
  N11 N 0.26776 0.73224 0.73224 1.00000
  N12 N 0.73224 0.26776 0.26776 1.00000

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