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CaAc3Ni2

Alexandria ALEX

Alex-ID: agm005688593 · 空间群: C2/m (#12)

基础信息

化学式
CaAc3Ni2
Alex-ID
agm005688593
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
384.18
ų
晶胞参数 a
4.0852
Å
晶胞参数 b
9.1127
Å
晶胞参数 c
10.9097
Å
α 角
79.09
°
β 角
79.21
°
γ 角
77.05
°

组成

元素组成(原子分数)
组成信息
化学式
CaAc3Ni2
Ca
2.00 · 16.7%
Ac
6.00 · 50.0%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.1634
eV/atom
校正后总能量
-53.7514
eV
原始总能量
-53.7514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
13.5735
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1487_spg12

分解产物

Ac2Ni AcNi Ca

计算时间

2023-08-07 08:55:43.479495

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: agm005688593).

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 agm005688593
data_agm005688593
_cell_length_a     4.08518
_cell_length_b     9.11271
_cell_length_c     10.90970
_cell_angle_alpha  79.09479
_cell_angle_beta   79.20901
_cell_angle_gamma  77.04725
_cell_volume       384.17786
_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 0.83833 0.56331 0.76003 1.00000
  Ca2 Ca 0.16167 0.43669 0.23997 1.00000
  Ac1 Ac 0.15862 0.93488 0.74787 1.00000
  Ac2 Ac 0.84138 0.06512 0.25213 1.00000
  Ac3 Ac 0.41322 0.23415 0.93942 1.00000
  Ac4 Ac 0.58678 0.76585 0.06058 1.00000
  Ac5 Ac 0.58772 0.27442 0.55014 1.00000
  Ac6 Ac 0.41228 0.72558 0.44986 1.00000
  Ni1 Ni 0.23106 0.57571 0.96216 1.00000
  Ni2 Ni 0.76894 0.42429 0.03784 1.00000
  Ni3 Ni 0.76562 0.92450 0.54426 1.00000
  Ni4 Ni 0.23438 0.07550 0.45574 1.00000
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