Mn2In(P2O7)2

Alexandria ALEX

Alex-ID: agm020055974 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn2In(P2O7)2

Alex-ID

agm020055974

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

267.08

Å³

晶胞参数 a

4.9953

晶胞参数 b

7.1030

晶胞参数 c

8.0477

α 角

86.01

β 角

85.02

γ 角

70.00

组成

元素组成（原子分数）

组成信息

化学式

Mn2In(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

0.0126

eV/atom

形成能

-2.5069

eV/atom

校正后总能量

-164.8075

原始总能量

-151.6137

电子结构

间接带隙

1.0066

直接带隙

1.0196

费米能级态密度

-0.0333

总磁矩

9.0000

μB

其他信息

原型 ID

AB2C4D14_12_spg2

分解产物

Mn7(P2O7)4 InPO4 MnPO4 In(PO3)3

计算时间

2025-01-02 22:16:54

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: agm020055974).

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 agm020055974
data_agm020055974
_cell_length_a     4.99529
_cell_length_b     7.10304
_cell_length_c     8.04768
_cell_angle_alpha  86.01251
_cell_angle_beta   85.02418
_cell_angle_gamma  70.00475
_cell_volume       267.07931
_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 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  P1 P 0.42114 0.18950 0.74359 1.00000
  P2 P 0.57886 0.81050 0.25641 1.00000
  P3 P 0.98730 0.62092 0.74980 1.00000
  P4 P 0.01270 0.37908 0.25020 1.00000
  O1 O 0.57803 0.17574 0.90416 1.00000
  O2 O 0.42197 0.82426 0.09584 1.00000
  O3 O 0.20035 0.07999 0.76565 1.00000
  O4 O 0.79965 0.92001 0.23435 1.00000
  O5 O 0.61767 0.13046 0.58771 1.00000
  O6 O 0.27477 0.43559 0.20921 1.00000
  O7 O 0.72523 0.56441 0.79079 1.00000
  O8 O 0.92081 0.29271 0.10014 1.00000
  O9 O 0.07919 0.70729 0.89986 1.00000
  O10 O 0.02612 0.24892 0.40994 1.00000
  O11 O 0.97388 0.75108 0.59006 1.00000
  O12 O 0.74080 0.57642 0.28889 1.00000
  O13 O 0.25920 0.42358 0.71111 1.00000
  O14 O 0.38233 0.86954 0.41229 1.00000

获取直接链接