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Li2Mg(PO3)4

Alexandria ALEX

Alex-ID: agm011655342 · 空间群: P-1 (#2)

基础信息

化学式
Li2Mg(PO3)4
Alex-ID
agm011655342
元素数
4
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
243.04
ų
晶胞参数 a
5.3488
Å
晶胞参数 b
7.1047
Å
晶胞参数 c
7.2001
Å
α 角
108.89
°
β 角
93.30
°
γ 角
107.62
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Mg(PO3)4
Li
2.00 · 10.5%
Mg
1.00 · 5.3%
P
4.00 · 21.1%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-2.7310
eV/atom
校正后总能量
-138.4498
eV
原始总能量
-130.0223
eV

电子结构

间接带隙
5.1907
eV
直接带隙
5.3236
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D12_3_spg2

分解产物

LiPO3 Mg(PO3)2

计算时间

2024-05-04 13:06:14.411530

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: agm011655342).

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 agm011655342
data_agm011655342
_cell_length_a     5.34880
_cell_length_b     7.10474
_cell_length_c     7.20012
_cell_angle_alpha  108.88504
_cell_angle_beta   93.30336
_cell_angle_gamma  107.62017
_cell_volume       243.04192
_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
  Li1 Li 0.64750 0.72481 0.55563 1.00000
  Li2 Li 0.35250 0.27519 0.44437 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.32087 0.78794 0.20758 1.00000
  P2 P 0.86573 0.42294 0.23001 1.00000
  P3 P 0.67913 0.21206 0.79242 1.00000
  P4 P 0.13427 0.57706 0.76999 1.00000
  O1 O 0.02155 0.27267 0.20338 1.00000
  O2 O 0.57153 0.81924 0.33107 1.00000
  O3 O 0.31133 0.63195 0.98341 1.00000
  O4 O 0.68867 0.36805 0.01659 1.00000
  O5 O 0.73642 0.01904 0.80538 1.00000
  O6 O 0.42847 0.18076 0.66893 1.00000
  O7 O 0.68955 0.43864 0.38295 1.00000
  O8 O 0.97845 0.72733 0.79662 1.00000
  O9 O 0.06166 0.65944 0.27590 1.00000
  O10 O 0.93834 0.34056 0.72410 1.00000
  O11 O 0.31045 0.56136 0.61705 1.00000
  O12 O 0.26358 0.98096 0.19462 1.00000
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