MgFe3(PO3)8

Alexandria ALEX

Alex-ID: agm020990102 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

MgFe3(PO3)8

Alex-ID

agm020990102

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

453.53

Å³

晶胞参数 a

7.3755

晶胞参数 b

7.3755

晶胞参数 c

10.1373

α 角

66.69

β 角

113.31

γ 角

110.10

组成

元素组成（原子分数）

组成信息

化学式

MgFe3(PO3)8

1.00 · 2.8%

3.00 · 8.3%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-2.6032

eV/atom

校正后总能量

-282.9730

原始总能量

-257.9190

电子结构

间接带隙

3.8698

直接带隙

3.8764

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

AB3C8D24_0_spg5

分解产物

MgFe(PO3)4 Fe(PO3)2

计算时间

2024-12-28 17:36:35

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: agm020990102).

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 agm020990102
data_agm020990102
_cell_length_a     7.37546
_cell_length_b     7.37546
_cell_length_c     10.13734
_cell_angle_alpha  66.69179
_cell_angle_beta   113.30821
_cell_angle_gamma  110.09887
_cell_volume       453.52522
_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 0.45330 0.45330 0.00000 1.00000
  Fe1 Fe 0.49953 0.00271 0.24939 1.00000
  Fe2 Fe 0.00271 0.49953 0.75061 1.00000
  Fe3 Fe 0.54938 0.54938 0.50000 1.00000
  P1 P 0.20547 0.81215 0.94575 1.00000
  P2 P 0.81215 0.20547 0.05425 1.00000
  P3 P 0.79770 0.18299 0.55818 1.00000
  P4 P 0.18299 0.79770 0.44182 1.00000
  P5 P 0.75617 0.76805 0.77467 1.00000
  P6 P 0.76805 0.75617 0.22533 1.00000
  P7 P 0.24653 0.22710 0.72831 1.00000
  P8 P 0.22710 0.24653 0.27169 1.00000
  O1 O 0.59418 0.65164 0.84647 1.00000
  O2 O 0.65164 0.59418 0.15353 1.00000
  O3 O 0.40836 0.33849 0.65566 1.00000
  O4 O 0.33849 0.40836 0.34434 1.00000
  O5 O 0.22838 0.62642 0.92881 1.00000
  O6 O 0.62642 0.22838 0.07119 1.00000
  O7 O 0.77946 0.36955 0.57629 1.00000
  O8 O 0.36955 0.77946 0.42371 1.00000
  O9 O 0.72303 0.99561 0.69039 1.00000
  O10 O 0.99561 0.72303 0.30961 1.00000
  O11 O 0.27888 0.99938 0.81365 1.00000
  O12 O 0.99938 0.27888 0.18635 1.00000
  O13 O 0.96888 0.80283 0.90470 1.00000
  O14 O 0.80283 0.96888 0.09530 1.00000
  O15 O 0.03359 0.18946 0.59953 1.00000
  O16 O 0.18946 0.03359 0.40047 1.00000
  O17 O 0.78653 0.69136 0.66744 1.00000
  O18 O 0.69136 0.78653 0.33256 1.00000
  O19 O 0.22136 0.30994 0.83419 1.00000
  O20 O 0.30994 0.22136 0.16581 1.00000
  O21 O 0.30805 0.85179 0.09368 1.00000
  O22 O 0.85179 0.30805 0.90632 1.00000
  O23 O 0.69354 0.14581 0.40943 1.00000
  O24 O 0.14581 0.69354 0.59057 1.00000

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