MnZnAsHO5

Alexandria ALEX

Alex-ID: agm006337063 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnZnAsHO5

Alex-ID

agm006337063

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

254.09

Å³

晶胞参数 a

5.5965

晶胞参数 b

5.9289

晶胞参数 c

7.8659

α 角

95.07

β 角

101.19

γ 角

93.81

组成

元素组成（原子分数）

组成信息

化学式

MnZnAsHO5

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8132

eV/atom

校正后总能量

-118.8944

原始总能量

-108.5098

电子结构

间接带隙

1.4508

直接带隙

1.4508

费米能级态密度

-0.0001

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE5_15_spg2

分解产物

MnZnAsHO5

计算时间

2024-02-25 10:11:04

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: agm006337063).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006337063
data_agm006337063
_cell_length_a     5.59649
_cell_length_b     5.92888
_cell_length_c     7.86592
_cell_angle_alpha  95.07290
_cell_angle_beta   101.19470
_cell_angle_gamma  93.81213
_cell_volume       254.09335
_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
  Zn1 Zn 0.59804 0.20197 0.63648 1.00000
  Zn2 Zn 0.40196 0.79803 0.36352 1.00000
  As1 As 0.56501 0.30772 0.22439 1.00000
  As2 As 0.43499 0.69228 0.77561 1.00000
  H1 H 0.05596 0.25142 0.71661 1.00000
  H2 H 0.94404 0.74858 0.28339 1.00000
  O1 O 0.36130 0.42172 0.67036 1.00000
  O2 O 0.63870 0.57828 0.32964 1.00000
  O3 O 0.92460 0.22445 0.78138 1.00000
  O4 O 0.07540 0.77555 0.21862 1.00000
  O5 O 0.27254 0.27707 0.10462 1.00000
  O6 O 0.72746 0.72293 0.89538 1.00000
  O7 O 0.58829 0.11325 0.38007 1.00000
  O8 O 0.41171 0.88675 0.61993 1.00000
  O9 O 0.76826 0.24998 0.09315 1.00000
  O10 O 0.23174 0.75002 0.90685 1.00000

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