AlCrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011015673 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

AlCrFe(P2O7)2

Alex-ID

agm011015673

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

258.43

Å³

晶胞参数 a

4.8424

晶胞参数 b

6.9019

晶胞参数 c

8.1281

α 角

89.97

β 角

91.01

γ 角

107.92

组成

元素组成（原子分数）

组成信息

化学式

AlCrFe(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

0.0304

eV/atom

形成能

-2.6828

eV/atom

校正后总能量

-169.2254

原始总能量

-154.6473

电子结构

间接带隙

2.7556

直接带隙

2.7768

费米能级态密度

0.0000

总磁矩

6.9642

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Fe2P2O7 CrPO4 Cr(PO3)3 AlPO4

计算时间

2024-04-08 13:15:45

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: agm011015673).

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 agm011015673
data_agm011015673
_cell_length_a     4.84243
_cell_length_b     6.90187
_cell_length_c     8.12813
_cell_angle_alpha  89.96542
_cell_angle_beta   91.01198
_cell_angle_gamma  107.92446
_cell_volume       258.42770
_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
  Al1 Al 0.23405 0.73673 0.01184 1.00000
  Cr1 Cr 0.79885 0.27115 0.49162 1.00000
  Fe1 Fe 0.24481 0.72427 0.61009 1.00000
  P1 P 0.64755 0.50306 0.81684 1.00000
  P2 P 0.80415 0.91152 0.21884 1.00000
  P3 P 0.25544 0.10211 0.72989 1.00000
  P4 P 0.40815 0.51375 0.30452 1.00000
  O1 O 0.00580 0.17517 0.67633 1.00000
  O2 O 0.89401 0.10169 0.32532 1.00000
  O3 O 0.87182 0.55673 0.95187 1.00000
  O4 O 0.78093 0.51043 0.64316 1.00000
  O5 O 0.56415 0.35670 0.32431 1.00000
  O6 O 0.43082 0.05507 0.58249 1.00000
  O7 O 0.46876 0.26742 0.84854 1.00000
  O8 O 0.62447 0.73822 0.35245 1.00000
  O9 O 0.60005 0.90924 0.07367 1.00000
  O10 O 0.42967 0.62682 0.81547 1.00000
  O11 O 0.28890 0.52116 0.13306 1.00000
  O12 O 0.17364 0.49698 0.44010 1.00000
  O13 O 0.16743 0.90209 0.82715 1.00000
  O14 O 0.07038 0.85318 0.17251 1.00000

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