导航

HEAS Data Platform · 材料科学计算数据库

Ca2TmNbN4

Alexandria ALEX

Alex-ID: agm011706339 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ca2TmNbN4
Alex-ID
agm011706339
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
213.87
ų
晶胞参数 a
6.7127
Å
晶胞参数 b
6.7127
Å
晶胞参数 c
6.7127
Å
α 角
120.70
°
β 角
119.28
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2TmNbN4
Ca
4.00 · 25.0%
Tm
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-1.4625
eV/atom
校正后总能量
-124.1103
eV
原始总能量
-124.1103
eV

电子结构

间接带隙
0.1323
eV
直接带隙
0.1423
eV
费米能级态密度
0.3258
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Ca2NbN3 TmN

计算时间

2024-06-27 07:32:17.577687

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: agm011706339).

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 agm011706339
data_agm011706339
_cell_length_a     6.71269
_cell_length_b     6.71269
_cell_length_c     6.71269
_cell_angle_alpha  120.69960
_cell_angle_beta   119.28489
_cell_angle_gamma  90.01780
_cell_volume       213.86630
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.27402 0.26331 0.48929 1.00000
  N2 N 0.27402 0.78473 0.01071 1.00000
  N3 N 0.72598 0.21527 0.98929 1.00000
  N4 N 0.72598 0.73669 0.51071 1.00000
  N5 N 0.27660 0.24631 0.03029 1.00000
  N6 N 0.71602 0.24631 0.46971 1.00000
  N7 N 0.28398 0.75369 0.53029 1.00000
  N8 N 0.72340 0.75369 0.96971 1.00000
获取直接链接