Mg(PO5)2

Alexandria ALEX

Alex-ID: agm005291392 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Mg(PO5)2

Alex-ID

agm005291392

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

348.05

Å³

晶胞参数 a

9.3201

晶胞参数 b

5.7714

晶胞参数 c

8.3695

α 角

50.63

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg(PO5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.1305

eV/atom

形成能

-1.8743

eV/atom

校正后总能量

-172.7252

原始总能量

-158.6794

电子结构

间接带隙

3.2045

直接带隙

3.2634

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_59_spg14

分解产物

MgO8 MgP4O11 O2

计算时间

2023-05-10 18:03:08.106573

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: agm005291392).

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 agm005291392
data_agm005291392
_cell_length_a     9.32007
_cell_length_b     5.77141
_cell_length_c     8.36954
_cell_angle_alpha  50.63373
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.05040
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  P1 P 0.16715 0.68228 0.65327 1.00000
  P2 P 0.83285 0.31772 0.34673 1.00000
  P3 P 0.66715 0.31772 0.84673 1.00000
  P4 P 0.33285 0.68228 0.15327 1.00000
  O1 O 0.62346 0.05683 0.83340 1.00000
  O2 O 0.37654 0.94317 0.16660 1.00000
  O3 O 0.12346 0.94317 0.66660 1.00000
  O4 O 0.87654 0.05683 0.33340 1.00000
  O5 O 0.57320 0.25594 0.04091 1.00000
  O6 O 0.42680 0.74406 0.95909 1.00000
  O7 O 0.07320 0.74406 0.45909 1.00000
  O8 O 0.92680 0.25594 0.54091 1.00000
  O9 O 0.61977 0.62619 0.66994 1.00000
  O10 O 0.38023 0.37381 0.33006 1.00000
  O11 O 0.11977 0.37381 0.83006 1.00000
  O12 O 0.88023 0.62619 0.16994 1.00000
  O13 O 0.96561 0.95278 0.70851 1.00000
  O14 O 0.03439 0.04722 0.29149 1.00000
  O15 O 0.46561 0.04722 0.79149 1.00000
  O16 O 0.53439 0.95278 0.20851 1.00000
  O17 O 0.32252 0.74883 0.60171 1.00000
  O18 O 0.67748 0.25117 0.39829 1.00000
  O19 O 0.82252 0.25117 0.89829 1.00000
  O20 O 0.17748 0.74883 0.10171 1.00000

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