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MnNi2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm006301375 · 空间群: P1 (#1)

基础信息

化学式
MnNi2As2(H2O5)2
Alex-ID
agm006301375
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
238.19
ų
晶胞参数 a
5.6858
Å
晶胞参数 b
5.8721
Å
晶胞参数 c
8.6013
Å
α 角
100.44
°
β 角
105.16
°
γ 角
114.47
°

组成

元素组成(原子分数)
组成信息
化学式
MnNi2As2(H2O5)2
Mn
1.00 · 5.3%
Ni
2.00 · 10.5%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.3715
eV/atom
形成能
-1.1548
eV/atom
校正后总能量
-114.5193
eV
原始总能量
-101.4876
eV

电子结构

间接带隙
2.0084
eV
直接带隙
2.0356
eV
费米能级态密度
0.0000
总磁矩
-0.9756
μB

其他信息

原型 ID

AB2C2D4E10_114_spg1

分解产物

NiAsH3O5 MnNiAsHO5

计算时间

2024-05-04 06:21:39.789643

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: agm006301375).

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 agm006301375
data_agm006301375
_cell_length_a     5.68584
_cell_length_b     5.87209
_cell_length_c     8.60127
_cell_angle_alpha  100.43553
_cell_angle_beta   105.16346
_cell_angle_gamma  114.47070
_cell_volume       238.19019
_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 0.03103 0.89326 0.74193 1.00000
  Ni1 Ni 0.98932 0.50605 0.33545 1.00000
  Ni2 Ni 0.25782 0.70742 0.08418 1.00000
  As1 As 0.57919 0.10162 0.47468 1.00000
  As2 As 0.72715 0.34871 0.88040 1.00000
  H1 H 0.18203 0.55945 0.68037 1.00000
  H2 H 0.47080 0.77646 0.60490 1.00000
  H3 H 0.63894 0.63122 0.41108 1.00000
  H4 H 0.66568 0.67828 0.24122 1.00000
  O1 O 0.66391 0.90358 0.17711 1.00000
  O2 O 0.65262 0.85978 0.57893 1.00000
  O3 O 0.92218 0.39142 0.08948 1.00000
  O4 O 0.25925 0.86287 0.32036 1.00000
  O5 O 0.21395 0.46736 0.85797 1.00000
  O6 O 0.80243 0.11881 0.34285 1.00000
  O7 O 0.34141 0.28911 0.85301 1.00000
  O8 O 0.16799 0.66478 0.60057 1.00000
  O9 O 0.64718 0.54096 0.30495 1.00000
  O10 O 0.91748 0.69172 0.90272 1.00000
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