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CaAc5Mg6

Alexandria ALEX

Alex-ID: agm006113837 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CaAc5Mg6
Alex-ID
agm006113837
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
412.31
ų
晶胞参数 a
5.7763
Å
晶胞参数 b
8.2201
Å
晶胞参数 c
9.1513
Å
α 角
90.00
°
β 角
71.60
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaAc5Mg6
Mg
6.00 · 50.0%
Ca
1.00 · 8.3%
Ac
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.0789
eV/atom
校正后总能量
-33.0582
eV
原始总能量
-33.0582
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
12.5642
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C6_95_spg12

分解产物

CaAcMg2 AcMg2 Ac

计算时间

2023-08-31 17:58:48.953909

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: agm006113837).

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 agm006113837
data_agm006113837
_cell_length_a     5.77626
_cell_length_b     8.22005
_cell_length_c     9.15128
_cell_angle_alpha  90.00004
_cell_angle_beta   71.60305
_cell_angle_gamma  90.00011
_cell_volume       412.30636
_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
  Mg1 Mg 0.83643 0.75356 0.32715 1.00000
  Mg2 Mg 0.83642 0.24644 0.32715 1.00000
  Mg3 Mg 0.50000 0.24245 1.00000 1.00000
  Mg4 Mg 0.50000 0.75755 0.00000 1.00000
  Mg5 Mg 0.16358 0.75356 0.67285 1.00000
  Mg6 Mg 0.16357 0.24644 0.67285 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.66835 0.50000 0.66330 1.00000
  Ac2 Ac 0.33367 1.00000 0.33266 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.66633 0.00000 0.66734 1.00000
  Ac5 Ac 0.33165 0.50000 0.33670 1.00000
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