MnZnPHO5

Alexandria ALEX

Alex-ID: agm006337049 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnZnPHO5

Alex-ID

agm006337049

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

233.92

Å³

晶胞参数 a

5.3835

晶胞参数 b

5.8050

晶胞参数 c

7.6403

α 角

94.20

β 角

99.69

γ 角

93.98

组成

元素组成（原子分数）

组成信息

化学式

MnZnPHO5

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

-2.2331

eV/atom

校正后总能量

-127.9722

原始总能量

-117.5876

电子结构

间接带隙

2.5812

直接带隙

2.5812

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE5_15_spg2

分解产物

MnZnPHO5

计算时间

2024-02-25 10:16:00

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: agm006337049).

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 agm006337049
data_agm006337049
_cell_length_a     5.38349
_cell_length_b     5.80505
_cell_length_c     7.64031
_cell_angle_alpha  94.20400
_cell_angle_beta   99.68823
_cell_angle_gamma  93.98202
_cell_volume       233.91791
_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 0.59744 0.20955 0.63222 1.00000
  Zn2 Zn 0.40256 0.79045 0.36778 1.00000
  P1 P 0.55778 0.30114 0.22258 1.00000
  P2 P 0.44222 0.69886 0.77742 1.00000
  H1 H 0.07170 0.27088 0.71406 1.00000
  H2 H 0.92830 0.72912 0.28594 1.00000
  O1 O 0.37672 0.45053 0.68134 1.00000
  O2 O 0.62328 0.54947 0.31866 1.00000
  O3 O 0.93239 0.22987 0.77778 1.00000
  O4 O 0.06761 0.77013 0.22222 1.00000
  O5 O 0.28809 0.27578 0.11210 1.00000
  O6 O 0.71191 0.72422 0.88790 1.00000
  O7 O 0.57187 0.12150 0.36935 1.00000
  O8 O 0.42813 0.87850 0.63065 1.00000
  O9 O 0.75584 0.24840 0.10422 1.00000
  O10 O 0.24416 0.75160 0.89578 1.00000

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