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CaMgMnCl6

Alexandria ALEX

Alex-ID: agm005102471 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
CaMgMnCl6
Alex-ID
agm005102471
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
446.19
ų
晶胞参数 a
6.1909
Å
晶胞参数 b
6.1909
Å
晶胞参数 c
11.6413
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaMgMnCl6
Ca
2.00 · 11.1%
Mg
2.00 · 11.1%
Mn
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-2.1381
eV/atom
校正后总能量
-79.0647
eV
原始总能量
-79.0647
eV

电子结构

间接带隙
2.4500
eV
直接带隙
2.4669
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

Mg3MnCl8 CaCl2 MnCl2

计算时间

2022-08-09 03:03:12.032331

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: agm005102471).

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 agm005102471
data_agm005102471
_cell_length_a     6.19095
_cell_length_b     6.19095
_cell_length_c     11.64132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.18661
_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 0.50000 0.50000 0.16672 1.00000
  Ca2 Ca 0.00000 0.00000 0.66672 1.00000
  Mg1 Mg 0.50000 0.50000 0.83406 1.00000
  Mg2 Mg 0.00000 0.00000 0.33406 1.00000
  Mn1 Mn 0.50000 0.50000 0.49892 1.00000
  Mn2 Mn 0.00000 0.00000 0.99892 1.00000
  Cl1 Cl 0.20181 0.79819 0.48830 1.00000
  Cl2 Cl 0.79819 0.20181 0.48830 1.00000
  Cl3 Cl 0.29819 0.29819 0.98830 1.00000
  Cl4 Cl 0.70181 0.70181 0.98830 1.00000
  Cl5 Cl 0.18437 0.81563 0.16744 1.00000
  Cl6 Cl 0.81563 0.18437 0.16744 1.00000
  Cl7 Cl 0.31563 0.31563 0.66744 1.00000
  Cl8 Cl 0.68437 0.68437 0.66744 1.00000
  Cl9 Cl 0.79645 0.20355 0.84441 1.00000
  Cl10 Cl 0.20355 0.79645 0.84441 1.00000
  Cl11 Cl 0.70355 0.70355 0.34441 1.00000
  Cl12 Cl 0.29645 0.29645 0.34441 1.00000
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