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AcMnInH6

Alexandria ALEX

Alex-ID: agm007126367 · 空间群: P3m1 (#156)

基础信息

化学式
AcMnInH6
Alex-ID
agm007126367
元素数
4
位点数
9
空间群
P3m1 (#156)
晶系
trigonal
体积
94.57
ų
晶胞参数 a
4.7015
Å
晶胞参数 b
4.8192
Å
晶胞参数 c
4.8195
Å
α 角
120.00
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcMnInH6
Ac
1.00 · 11.1%
Mn
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.2878
eV/atom
校正后总能量
-38.0765
eV
原始总能量
-38.0765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2924
eV
费米能级态密度
1.4016
总磁矩
0.9558
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Ac(MnH4)2 AcH3 In InH2

计算时间

2024-01-31 18:06:25

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: agm007126367).

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 agm007126367
data_agm007126367
_cell_length_a     4.70152
_cell_length_b     4.81920
_cell_length_c     4.81950
_cell_angle_alpha  119.99619
_cell_angle_beta   90.00998
_cell_angle_gamma  90.00015
_cell_volume       94.57204
_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
  Ac1 Ac 0.12122 0.99995 0.99987 1.00000
  Mn1 Mn 0.49959 0.66679 0.33362 1.00000
  In1 In 0.68159 0.33325 0.66642 1.00000
  H1 H 0.26914 0.95954 0.47962 1.00000
  H2 H 0.62929 0.84902 0.69792 1.00000
  H3 H 0.63019 0.30287 0.15135 1.00000
  H4 H 0.63036 0.84834 0.15131 1.00000
  H5 H 0.26950 0.52022 0.04039 1.00000
  H6 H 0.26903 0.52019 0.47965 1.00000
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