导航

HEAS Data Platform · 材料科学计算数据库

Ca2Ac8Mg

Alexandria ALEX

Alex-ID: agm003523948 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Ac8Mg
Alex-ID
agm003523948
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
494.42
ų
晶胞参数 a
6.9653
Å
晶胞参数 b
9.6575
Å
晶胞参数 c
9.6575
Å
α 角
52.66
°
β 角
74.98
°
γ 角
74.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Ac8Mg
Ca
2.00 · 18.2%
Ac
8.00 · 72.7%
Mg
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2126
eV/atom
形成能
0.1956
eV/atom
校正后总能量
-36.3147
eV
原始总能量
-36.3147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
18.0005
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_292_spg12

分解产物

CaAcMg2 Ca Ac

计算时间

2022-03-15 21:25:23.572910

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: agm003523948).

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 agm003523948
data_agm003523948
_cell_length_a     6.96529
_cell_length_b     9.65752
_cell_length_c     9.65752
_cell_angle_alpha  52.65861
_cell_angle_beta   74.97808
_cell_angle_gamma  74.97808
_cell_volume       494.41593
_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 0.54042 0.11374 0.11374 1.00000
  Ca2 Ca 0.45958 0.88626 0.88626 1.00000
  Ac1 Ac 0.78139 0.23251 0.63902 1.00000
  Ac2 Ac 0.21861 0.36098 0.76749 1.00000
  Ac3 Ac 0.93641 0.22306 0.22306 1.00000
  Ac4 Ac 0.06359 0.77694 0.77694 1.00000
  Ac5 Ac 0.78139 0.63902 0.23251 1.00000
  Ac6 Ac 0.21861 0.76749 0.36098 1.00000
  Ac7 Ac 0.33026 0.34844 0.34844 1.00000
  Ac8 Ac 0.66974 0.65156 0.65156 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
获取直接链接