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CoNi2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm006301673 · 空间群: P1 (#1)

基础信息

化学式
CoNi2As2(H2O5)2
Alex-ID
agm006301673
元素数
5
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
220.43
ų
晶胞参数 a
5.5051
Å
晶胞参数 b
6.2812
Å
晶胞参数 c
7.9120
Å
α 角
116.04
°
β 角
98.91
°
γ 角
107.73
°

组成

元素组成(原子分数)
组成信息
化学式
CoNi2As2(H2O5)2
Co
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
0.2961
eV/atom
形成能
-1.1486
eV/atom
校正后总能量
-112.3547
eV
原始总能量
-99.1298
eV

电子结构

间接带隙
1.9685
eV
直接带隙
2.0204
eV
费米能级态密度
0.0000
总磁矩
7.0839
μB

其他信息

原型 ID

AB2C2D4E10_123_spg1

分解产物

NiAsH3O5 CoNiAsHO5

计算时间

2024-05-10 02:01:40.030148

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: agm006301673).

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 agm006301673
data_agm006301673
_cell_length_a     5.50507
_cell_length_b     6.28123
_cell_length_c     7.91202
_cell_angle_alpha  116.03571
_cell_angle_beta   98.91123
_cell_angle_gamma  107.73105
_cell_volume       220.43349
_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
  Co1 Co 0.32386 0.12095 0.01747 1.00000
  Ni1 Ni 0.45307 0.63475 0.46078 1.00000
  Ni2 Ni 0.92586 0.57658 0.06823 1.00000
  As1 As 0.80730 0.03148 0.99524 1.00000
  As2 As 0.30709 0.45331 0.78724 1.00000
  H1 H 0.10786 0.64876 0.63675 1.00000
  H2 H 0.58800 0.25661 0.67698 1.00000
  H3 H 0.58171 0.28456 0.37160 1.00000
  H4 H 0.26782 0.89879 0.39054 1.00000
  O1 O 0.47043 0.82248 0.96102 1.00000
  O2 O 0.42151 0.24472 0.59786 1.00000
  O3 O 0.51437 0.41966 0.96718 1.00000
  O4 O 0.56600 0.37144 0.29647 1.00000
  O5 O 0.19062 0.51315 0.58268 1.00000
  O6 O 0.77222 0.81264 0.72506 1.00000
  O7 O 0.05661 0.88997 0.73045 1.00000
  O8 O 0.01820 0.92821 0.09639 1.00000
  O9 O 0.24246 0.71854 0.30065 1.00000
  O10 O 0.99751 0.36626 0.81955 1.00000
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