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Ca(Ac3Co)2

Alexandria ALEX

Alex-ID: agm005706642 · 空间群: Immm (#71)

基础信息

化学式
Ca(Ac3Co)2
Alex-ID
agm005706642
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
651.31
ų
晶胞参数 a
9.4717
Å
晶胞参数 b
9.4717
Å
晶胞参数 c
9.4717
Å
α 角
110.49
°
β 角
112.69
°
γ 角
105.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(Ac3Co)2
Ca
2.00 · 11.1%
Ac
12.00 · 66.7%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0883
eV/atom
形成能
0.0573
eV/atom
校正后总能量
-80.7684
eV
原始总能量
-80.7684
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
21.3681
总磁矩
0.3599
μB

其他信息

原型 ID

AB2C6_1464_spg71

分解产物

Ac3Co Ca

计算时间

2023-07-06 14:42:33.764815

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: agm005706642).

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 agm005706642
data_agm005706642
_cell_length_a     9.47173
_cell_length_b     9.47173
_cell_length_c     9.47173
_cell_angle_alpha  110.49494
_cell_angle_beta   112.69473
_cell_angle_gamma  105.31075
_cell_volume       651.31107
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.51048 0.81741 0.69307 1.00000
  Ac2 Ac 0.48952 0.18259 0.30693 1.00000
  Ac3 Ac 0.12434 0.81741 0.30693 1.00000
  Ac4 Ac 0.87566 0.18259 0.69307 1.00000
  Ac5 Ac 0.77140 0.97866 0.20726 1.00000
  Ac6 Ac 0.22860 0.02134 0.79274 1.00000
  Ac7 Ac 0.22860 0.43586 0.20726 1.00000
  Ac8 Ac 0.77140 0.56414 0.79274 1.00000
  Ac9 Ac 0.69153 0.30981 0.00134 1.00000
  Ac10 Ac 0.30847 0.69019 0.99866 1.00000
  Ac11 Ac 0.30847 0.30981 0.61828 1.00000
  Ac12 Ac 0.69153 0.69019 0.38172 1.00000
  Co1 Co 0.50000 0.10641 0.60641 1.00000
  Co2 Co 0.50000 0.89359 0.39359 1.00000
  Co3 Co 0.59958 0.59958 1.00000 1.00000
  Co4 Co 0.40042 0.40042 0.00000 1.00000
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