MgMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm011016089 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgMn2(P2O7)2

Alex-ID

agm011016089

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

269.60

Å³

晶胞参数 a

5.0529

晶胞参数 b

6.8710

晶胞参数 c

8.3359

α 角

90.10

β 角

94.86

γ 角

110.70

组成

元素组成（原子分数）

组成信息

化学式

MgMn2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0342

eV/atom

形成能

-2.5836

eV/atom

校正后总能量

-165.2435

原始总能量

-152.0498

电子结构

间接带隙

1.0318

直接带隙

1.1048

费米能级态密度

-0.0232

总磁矩

7.9823

μB

其他信息

原型 ID

AB2C4D14_55_spg1

分解产物

MnPO4 Mg(PO3)2

计算时间

2024-04-08 14:54:59

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: agm011016089).

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 agm011016089
data_agm011016089
_cell_length_a     5.05291
_cell_length_b     6.87102
_cell_length_c     8.33593
_cell_angle_alpha  90.10144
_cell_angle_beta   94.85849
_cell_angle_gamma  110.69717
_cell_volume       269.60497
_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
  Mg1 Mg 0.51722 0.80116 0.59995 1.00000
  Mn1 Mn 0.80697 0.28464 0.48917 1.00000
  Mn2 Mn 0.20705 0.72464 0.01385 1.00000
  P1 P 0.63547 0.48156 0.80638 1.00000
  P2 P 0.80086 0.93460 0.22394 1.00000
  P3 P 0.20034 0.06152 0.71505 1.00000
  P4 P 0.41714 0.52771 0.32470 1.00000
  O1 O 0.91614 0.08337 0.64776 1.00000
  O2 O 0.90755 0.14124 0.32093 1.00000
  O3 O 0.84795 0.49973 0.95168 1.00000
  O4 O 0.76358 0.47497 0.64562 1.00000
  O5 O 0.58397 0.38135 0.32923 1.00000
  O6 O 0.37616 0.03735 0.57976 1.00000
  O7 O 0.38004 0.26369 0.82481 1.00000
  O8 O 0.64173 0.76989 0.36385 1.00000
  O9 O 0.57211 0.92685 0.08847 1.00000
  O10 O 0.49931 0.64802 0.80118 1.00000
  O11 O 0.27732 0.52124 0.15526 1.00000
  O12 O 0.23884 0.52070 0.46733 1.00000
  O13 O 0.13590 0.87806 0.82490 1.00000
  O14 O 0.03821 0.87121 0.17627 1.00000

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