MgAlCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011028486 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgAlCr(P2O7)2

Alex-ID

agm011028486

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

258.28

Å³

晶胞参数 a

4.8659

晶胞参数 b

6.8930

晶胞参数 c

8.1340

α 角

89.45

β 角

91.77

γ 角

108.71

组成

元素组成（原子分数）

组成信息

化学式

MgAlCr(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

0.0376

eV/atom

形成能

-2.8168

eV/atom

校正后总能量

-165.1712

原始总能量

-153.3261

电子结构

间接带隙

2.7546

直接带隙

2.7775

费米能级态密度

0.0000

总磁矩

2.9665

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

Mg2P2O7 CrPO4 Cr(PO3)3 AlPO4

计算时间

2024-04-08 14:00:57

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: agm011028486).

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 agm011028486
data_agm011028486
_cell_length_a     4.86587
_cell_length_b     6.89303
_cell_length_c     8.13397
_cell_angle_alpha  89.44871
_cell_angle_beta   91.76795
_cell_angle_gamma  108.70854
_cell_volume       258.28005
_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 0.19530 0.69209 0.62839 1.00000
  Al1 Al 0.19462 0.72231 0.02210 1.00000
  Cr1 Cr 0.76903 0.25379 0.49650 1.00000
  P1 P 0.61503 0.48070 0.82308 1.00000
  P2 P 0.77343 0.90006 0.22203 1.00000
  P3 P 0.22743 0.07846 0.73078 1.00000
  P4 P 0.37652 0.50087 0.31369 1.00000
  O1 O 0.97974 0.15268 0.67707 1.00000
  O2 O 0.86233 0.09341 0.32516 1.00000
  O3 O 0.83508 0.53731 0.96182 1.00000
  O4 O 0.75943 0.49107 0.65298 1.00000
  O5 O 0.52906 0.34281 0.33373 1.00000
  O6 O 0.39955 0.03093 0.58579 1.00000
  O7 O 0.44098 0.24183 0.85281 1.00000
  O8 O 0.60222 0.72615 0.35714 1.00000
  O9 O 0.56615 0.89304 0.07608 1.00000
  O10 O 0.39667 0.59978 0.81539 1.00000
  O11 O 0.25259 0.50749 0.14225 1.00000
  O12 O 0.14837 0.48657 0.44936 1.00000
  O13 O 0.13276 0.87526 0.82716 1.00000
  O14 O 0.04090 0.84722 0.17553 1.00000

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