导航

HEAS Data Platform · 材料科学计算数据库

Ca2Ac2Sb2N

Alexandria ALEX

Alex-ID: agm077948374 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2Ac2Sb2N
Alex-ID
agm077948374
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
203.69
ų
晶胞参数 a
9.1943
Å
晶胞参数 b
9.1943
Å
晶胞参数 c
9.1943
Å
α 角
149.16
°
β 角
149.16
°
γ 角
44.18
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Ac2Sb2N
Ca
2.00 · 28.6%
Ac
2.00 · 28.6%
Sb
2.00 · 28.6%
N
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1899
eV/atom
校正后总能量
-36.7477
eV
原始总能量
-36.7477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0453
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Ca2Ac2Sb2N

计算时间

2025-01-09 19:21:37

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: agm077948374).

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 agm077948374
data_agm077948374
_cell_length_a     9.19426
_cell_length_b     9.19426
_cell_length_c     9.19426
_cell_angle_alpha  149.15822
_cell_angle_beta   149.15822
_cell_angle_gamma  44.17846
_cell_volume       203.68732
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.15852 0.15852 0.00000 1.00000
  Ac2 Ac 0.84148 0.84148 0.00000 1.00000
  Sb1 Sb 0.36447 0.36447 0.00000 1.00000
  Sb2 Sb 0.63553 0.63553 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
获取直接链接