Ca3Nb3N5

Alexandria ALEX

Alex-ID: agm005239656 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca3Nb3N5

Alex-ID

agm005239656

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

341.89

Å³

晶胞参数 a

6.0469

晶胞参数 b

7.4355

晶胞参数 c

8.4697

α 角

106.88

β 角

103.77

γ 角

99.87

组成

元素组成（原子分数）

组成信息

化学式

Ca3Nb3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.2256

eV/atom

形成能

-1.0262

eV/atom

校正后总能量

-174.5309

原始总能量

-174.5309

电子结构

间接带隙

0.0191

直接带隙

0.0710

费米能级态密度

7.0551

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C5_21_spg2

分解产物

Ca2NbN3 Ca5NbN5 Nb2N

计算时间

2023-05-09 02:55:34.040411

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: agm005239656).

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 agm005239656
data_agm005239656
_cell_length_a     6.04691
_cell_length_b     7.43551
_cell_length_c     8.46968
_cell_angle_alpha  106.87889
_cell_angle_beta   103.76532
_cell_angle_gamma  99.87020
_cell_volume       341.88608
_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 0.80358 0.45989 0.61510 1.00000
  Ca2 Ca 0.19642 0.54011 0.38490 1.00000
  Ca3 Ca 0.68386 0.85008 0.89178 1.00000
  Ca4 Ca 0.31614 0.14992 0.10822 1.00000
  Ca5 Ca 0.66480 0.62852 0.20047 1.00000
  Ca6 Ca 0.33520 0.37148 0.79953 1.00000
  Nb1 Nb 0.88311 0.30519 0.94892 1.00000
  Nb2 Nb 0.11689 0.69481 0.05108 1.00000
  Nb3 Nb 0.74245 0.98764 0.56935 1.00000
  Nb4 Nb 0.25755 0.01236 0.43065 1.00000
  Nb5 Nb 0.17173 0.87906 0.70081 1.00000
  Nb6 Nb 0.82827 0.12094 0.29919 1.00000
  N1 N 0.01264 0.08246 0.81872 1.00000
  N2 N 0.98736 0.91754 0.18128 1.00000
  N3 N 0.89289 0.72553 0.50127 1.00000
  N4 N 0.10711 0.27447 0.49873 1.00000
  N5 N 0.75600 0.54079 0.89703 1.00000
  N6 N 0.24400 0.45921 0.10297 1.00000
  N7 N 0.44216 0.85072 0.59212 1.00000
  N8 N 0.55784 0.14928 0.40788 1.00000
  N9 N 0.28364 0.76485 0.89695 1.00000
  N10 N 0.71636 0.23515 0.10305 1.00000

获取直接链接