导航

HEAS Data Platform · 材料科学计算数据库

Mg3PO6

Alexandria ALEX

Alex-ID: agm003579409 · 空间群: P2_1/c (#14)

基础信息

化学式
Mg3PO6
Alex-ID
agm003579409
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
185.43
ų
晶胞参数 a
4.9715
Å
晶胞参数 b
5.1790
Å
晶胞参数 c
7.2022
Å
α 角
90.00
°
β 角
89.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3PO6
Mg
6.00 · 30.0%
P
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2875
eV/atom
形成能
-2.6446
eV/atom
校正后总能量
-132.7777
eV
原始总能量
-124.3503
eV

电子结构

间接带隙
0.0330
eV
直接带隙
0.0330
eV
费米能级态密度
9.4038
总磁矩
2.1254
μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

MgO8 Mg3(PO4)2 MgO

计算时间

2022-03-31 18:52:41.019409

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: agm003579409).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003579409
data_agm003579409
_cell_length_a     4.97152
_cell_length_b     5.17905
_cell_length_c     7.20218
_cell_angle_alpha  90.00000
_cell_angle_beta   89.49126
_cell_angle_gamma  90.00000
_cell_volume       185.43243
_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 0.52131 0.94066 0.75867 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.47869 0.05934 0.24133 1.00000
  Mg4 Mg 0.02131 0.55934 0.25867 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.97869 0.44066 0.74133 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  O1 O 0.72318 0.18201 0.94427 1.00000
  O2 O 0.66674 0.22814 0.57738 1.00000
  O3 O 0.62658 0.44265 0.28171 1.00000
  O4 O 0.37342 0.55735 0.71829 1.00000
  O5 O 0.33326 0.77186 0.42262 1.00000
  O6 O 0.27682 0.81799 0.05573 1.00000
  O7 O 0.22318 0.31799 0.44427 1.00000
  O8 O 0.16674 0.27186 0.07738 1.00000
  O9 O 0.12658 0.05735 0.78171 1.00000
  O10 O 0.87342 0.94265 0.21829 1.00000
  O11 O 0.83326 0.72814 0.92262 1.00000
  O12 O 0.77682 0.68201 0.55573 1.00000
获取直接链接