MgCrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011025656 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgCrFe(P2O7)2

Alex-ID

agm011025656

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

266.61

Å³

晶胞参数 a

4.9005

晶胞参数 b

6.9139

晶胞参数 c

8.3003

α 角

90.03

β 角

90.99

γ 角

108.52

组成

元素组成（原子分数）

组成信息

化学式

MgCrFe(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0181

eV/atom

形成能

-2.6337

eV/atom

校正后总能量

-166.0431

原始总能量

-151.4650

电子结构

间接带隙

2.1698

直接带隙

2.1843

费米能级态密度

0.0000

总磁矩

7.9904

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

FePO4 Mg2P2O7 CrPO4 Cr(PO3)3

计算时间

2024-04-08 14:21:17

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: agm011025656).

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 agm011025656
data_agm011025656
_cell_length_a     4.90046
_cell_length_b     6.91392
_cell_length_c     8.30027
_cell_angle_alpha  90.02889
_cell_angle_beta   90.99304
_cell_angle_gamma  108.52300
_cell_volume       266.61054
_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 0.18338 0.69040 0.13119 1.00000
  Cr1 Cr 0.20770 0.71672 0.51131 1.00000
  Fe1 Fe 0.76790 0.24918 0.98915 1.00000
  P1 P 0.37955 0.50637 0.81684 1.00000
  P2 P 0.22043 0.08058 0.22350 1.00000
  P3 P 0.78902 0.89990 0.72001 1.00000
  P4 P 0.60849 0.47933 0.32190 1.00000
  O1 O 0.06358 0.85120 0.68317 1.00000
  O2 O 0.11270 0.87910 0.31738 1.00000
  O3 O 0.15183 0.49853 0.94827 1.00000
  O4 O 0.25874 0.49801 0.64688 1.00000
  O5 O 0.38921 0.59955 0.31448 1.00000
  O6 O 0.59814 0.89635 0.57271 1.00000
  O7 O 0.60976 0.72921 0.85058 1.00000
  O8 O 0.42770 0.24198 0.34557 1.00000
  O9 O 0.39873 0.02967 0.08533 1.00000
  O10 O 0.52695 0.34718 0.84548 1.00000
  O11 O 0.75819 0.49460 0.15695 1.00000
  O12 O 0.81210 0.52966 0.46422 1.00000
  O13 O 0.86383 0.09376 0.82226 1.00000
  O14 O 0.98323 0.16077 0.16624 1.00000

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