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Ca6AcN8

Alexandria ALEX

Alex-ID: agm072152252 · 空间群: P-1 (#2)

基础信息

化学式
Ca6AcN8
Alex-ID
agm072152252
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
261.51
ų
晶胞参数 a
3.6991
Å
晶胞参数 b
6.6956
Å
晶胞参数 c
10.8791
Å
α 角
93.55
°
β 角
90.17
°
γ 角
103.46
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6AcN8
Ca
6.00 · 40.0%
Ac
1.00 · 6.7%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-0.8793
eV/atom
校正后总能量
-92.9299
eV
原始总能量
-92.9299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0329
eV
费米能级态密度
5.3471
总磁矩
2.2085
μB

其他信息

原型 ID

AB6C8_689_spg2

分解产物

Ca3N2 AcN CaN2

计算时间

2024-10-06 23:13:25.472059

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: agm072152252).

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 agm072152252
data_agm072152252
_cell_length_a     3.69911
_cell_length_b     6.69563
_cell_length_c     10.87911
_cell_angle_alpha  93.54508
_cell_angle_beta   90.17190
_cell_angle_gamma  103.45514
_cell_volume       261.51351
_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 0.11767 0.70173 0.78248 1.00000
  Ca2 Ca 0.76413 0.02937 0.63002 1.00000
  Ca3 Ca 0.31006 0.14324 0.92109 1.00000
  Ca4 Ca 0.88233 0.29827 0.21752 1.00000
  Ca5 Ca 0.23587 0.97063 0.36998 1.00000
  Ca6 Ca 0.68994 0.85676 0.07891 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  N1 N 0.15322 0.78124 0.57012 1.00000
  N2 N 0.84678 0.21876 0.42988 1.00000
  N3 N 0.30253 0.29077 0.71336 1.00000
  N4 N 0.42447 0.58298 0.24396 1.00000
  N5 N 0.71232 0.91840 0.86325 1.00000
  N6 N 0.69747 0.70923 0.28664 1.00000
  N7 N 0.57553 0.41702 0.75604 1.00000
  N8 N 0.28768 0.08160 0.13675 1.00000
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