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MnCdAsHO5

Alexandria ALEX

Alex-ID: agm006337257 · 空间群: P2_1/m (#11)

基础信息

化学式
MnCdAsHO5
Alex-ID
agm006337257
元素数
5
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
263.11
ų
晶胞参数 a
5.5990
Å
晶胞参数 b
5.9654
Å
晶胞参数 c
8.0001
Å
α 角
90.08
°
β 角
79.97
°
γ 角
89.64
°

组成

元素组成(原子分数)
组成信息
化学式
MnCdAsHO5
Mn
2.00 · 11.1%
Cd
2.00 · 11.1%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.7422
eV/atom
校正后总能量
-116.9059
eV
原始总能量
-106.5213
eV

电子结构

间接带隙
1.2291
eV
直接带隙
1.2291
eV
费米能级态密度
-0.0016
总磁矩
10.0000
μB

其他信息

原型 ID

ABCDE5_15_spg2

分解产物

Cd2AsHO5 Mn2AsHO5

计算时间

2024-08-25 00:11:59.153974

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: agm006337257).

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 agm006337257
data_agm006337257
_cell_length_a     5.59896
_cell_length_b     5.96543
_cell_length_c     8.00006
_cell_angle_alpha  90.08070
_cell_angle_beta   79.96719
_cell_angle_gamma  89.64488
_cell_volume       263.11210
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.64020 0.74936 0.39500 1.00000
  Cd2 Cd 0.35980 0.25064 0.60500 1.00000
  As1 As 0.55794 0.74878 0.78540 1.00000
  As2 As 0.44206 0.25122 0.21460 1.00000
  H1 H 0.11409 0.74586 0.26489 1.00000
  H2 H 0.88591 0.25414 0.73511 1.00000
  O1 O 0.37352 0.47841 0.35144 1.00000
  O2 O 0.62648 0.52159 0.64856 1.00000
  O3 O 0.97327 0.74978 0.20735 1.00000
  O4 O 0.02673 0.25022 0.79265 1.00000
  O5 O 0.25510 0.74903 0.87292 1.00000
  O6 O 0.74490 0.25097 0.12708 1.00000
  O7 O 0.62410 0.97350 0.64744 1.00000
  O8 O 0.37590 0.02650 0.35256 1.00000
  O9 O 0.73630 0.75054 0.93920 1.00000
  O10 O 0.26370 0.24946 0.06080 1.00000
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