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CaMg3H8

Alexandria ALEX

Alex-ID: agm091127470 · 空间群: P1 (#1)

基础信息

化学式
CaMg3H8
Alex-ID
agm091127470
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
140.49
ų
晶胞参数 a
4.9338
Å
晶胞参数 b
5.1846
Å
晶胞参数 c
7.9195
Å
α 角
98.52
°
β 角
88.55
°
γ 角
135.10
°

组成

元素组成(原子分数)
组成信息
化学式
CaMg3H8
Ca
1.00 · 8.3%
Mg
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0794
eV/atom
形成能
-0.2944
eV/atom
校正后总能量
-36.2362
eV
原始总能量
-36.2362
eV

电子结构

间接带隙
2.6237
eV
直接带隙
3.5703
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_8_spg2

分解产物

Ca19(Mg4H27)2 MgH2

计算时间

2025-05-27 07:54:00

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: agm091127470).

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 agm091127470
data_agm091127470
_cell_length_a     4.93377
_cell_length_b     5.18457
_cell_length_c     7.91947
_cell_angle_alpha  98.51947
_cell_angle_beta   88.54976
_cell_angle_gamma  135.09894
_cell_volume       140.49448
_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 0.10608 0.04920 0.49577 1.00000
  Mg1 Mg 0.73874 0.29058 0.20269 1.00000
  Mg2 Mg 0.41756 0.82834 0.76876 1.00000
  Mg3 Mg 0.96358 0.91357 0.03554 1.00000
  H1 H 0.73073 0.06728 0.97424 1.00000
  H2 H 0.19210 0.82054 0.19516 1.00000
  H3 H 0.00719 0.77631 0.80465 1.00000
  H4 H 0.94213 0.11529 0.26121 1.00000
  H5 H 0.21034 0.36289 0.74230 1.00000
  H6 H 0.51077 0.39531 0.06017 1.00000
  H7 H 0.67589 0.45761 0.41181 1.00000
  H8 H 0.50488 0.92310 0.54769 1.00000
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