MgMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005248305 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgMn2(P2O7)2

Alex-ID

agm005248305

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

271.39

Å³

晶胞参数 a

5.0585

晶胞参数 b

6.9709

晶胞参数 c

8.8497

α 角

103.90

β 角

105.54

γ 角

106.24

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

0.0828

eV/atom

形成能

-2.5349

eV/atom

校正后总能量

-164.2212

原始总能量

-151.0274

电子结构

间接带隙

0.8342

直接带隙

0.8548

费米能级态密度

-0.1458

总磁矩

7.9423

μB

其他信息

原型 ID

AB2C4D14_38_spg1

分解产物

MnPO4 Mg(PO3)2

计算时间

2023-05-08 19:07:01.817344

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: agm005248305).

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 agm005248305
data_agm005248305
_cell_length_a     5.05850
_cell_length_b     6.97090
_cell_length_c     8.84969
_cell_angle_alpha  103.89849
_cell_angle_beta   105.54349
_cell_angle_gamma  106.23616
_cell_volume       271.38948
_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 0.39352 0.51852 0.75247 1.00000
  Mn1 Mn 0.24493 0.73861 0.34970 1.00000
  Mn2 Mn 0.72221 0.22397 0.62534 1.00000
  P1 P 0.14042 0.24253 0.37513 1.00000
  P2 P 0.28859 0.18716 0.87283 1.00000
  P3 P 0.70127 0.81624 0.13480 1.00000
  P4 P 0.85552 0.76920 0.61357 1.00000
  O1 O 0.25931 0.43815 0.33532 1.00000
  O2 O 0.36270 0.13031 0.42452 1.00000
  O3 O 0.49369 0.25344 0.77353 1.00000
  O4 O 0.93629 0.71411 0.16032 1.00000
  O5 O 0.54844 0.76709 0.95080 1.00000
  O6 O 0.01345 0.72516 0.49399 1.00000
  O7 O 0.10020 0.93641 0.78737 1.00000
  O8 O 0.87398 0.07271 0.21574 1.00000
  O9 O 0.03280 0.30334 0.52557 1.00000
  O10 O 0.43383 0.24040 0.05305 1.00000
  O11 O 0.06884 0.30640 0.82588 1.00000
  O12 O 0.50191 0.76166 0.23029 1.00000
  O13 O 0.62992 0.87677 0.56313 1.00000
  O14 O 0.72038 0.57502 0.65888 1.00000

获取直接链接