Mn2Zn(P2O7)2

Alexandria ALEX

Alex-ID: agm020032310 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn2Zn(P2O7)2

Alex-ID

agm020032310

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

258.78

Å³

晶胞参数 a

4.9814

晶胞参数 b

6.8870

晶胞参数 c

7.9344

α 角

88.31

β 角

97.81

γ 角

106.34

组成

元素组成（原子分数）

组成信息

化学式

Mn2Zn(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0154

eV/atom

形成能

-2.4490

eV/atom

校正后总能量

-162.1013

原始总能量

-148.9075

电子结构

间接带隙

1.4192

直接带隙

1.5627

费米能级态密度

-0.0001

总磁矩

7.9500

μB

其他信息

原型 ID

AB2C4D14_27_spg1

分解产物

Mn2P4O13 MnPO4 Zn2P2O7

计算时间

2025-03-17 16:47:00

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: agm020032310).

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 agm020032310
data_agm020032310
_cell_length_a     4.98141
_cell_length_b     6.88703
_cell_length_c     7.93444
_cell_angle_alpha  88.31272
_cell_angle_beta   97.81466
_cell_angle_gamma  106.34057
_cell_volume       258.77513
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.01327 0.62121 0.25336 1.00000
  P2 P 0.98673 0.37879 0.74664 1.00000
  P3 P 0.60492 0.20536 0.24123 1.00000
  P4 P 0.39508 0.79464 0.75877 1.00000
  O1 O 0.76202 0.42863 0.18299 1.00000
  O2 O 0.23798 0.57137 0.81701 1.00000
  O3 O 0.48444 0.22879 0.40755 1.00000
  O4 O 0.51556 0.77121 0.59245 1.00000
  O5 O 0.27972 0.55144 0.29776 1.00000
  O6 O 0.72028 0.44856 0.70224 1.00000
  O7 O 0.91505 0.70394 0.40508 1.00000
  O8 O 0.18282 0.92109 0.73088 1.00000
  O9 O 0.81718 0.07891 0.26912 1.00000
  O10 O 0.95006 0.24116 0.89930 1.00000
  O11 O 0.04994 0.75884 0.10070 1.00000
  O12 O 0.62089 0.86654 0.90924 1.00000
  O13 O 0.37911 0.13346 0.09076 1.00000
  O14 O 0.08495 0.29606 0.59492 1.00000

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