MnCrCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024344 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnCrCo(P2O7)2

Alex-ID

agm011024344

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

271.75

Å³

晶胞参数 a

4.9819

晶胞参数 b

6.9361

晶胞参数 c

8.3856

α 角

88.46

β 角

87.06

γ 角

69.90

组成

元素组成（原子分数）

组成信息

化学式

MnCrCo(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

0.0188

eV/atom

形成能

-2.4547

eV/atom

校正后总能量

-168.5197

原始总能量

-153.1197

电子结构

间接带隙

1.2827

直接带隙

1.3125

费米能级态密度

-0.0023

总磁矩

9.9970

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

CrPO4 MnPO4 Cr(PO3)3 Co3(PO4)2

计算时间

2024-04-08 19:32:07

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: agm011024344).

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 agm011024344
data_agm011024344
_cell_length_a     4.98186
_cell_length_b     6.93610
_cell_length_c     8.38559
_cell_angle_alpha  88.45864
_cell_angle_beta   87.06227
_cell_angle_gamma  69.90346
_cell_volume       271.74832
_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
  Mn1 Mn 0.19254 0.27875 0.47829 1.00000
  Cr1 Cr 0.77012 0.74492 0.00340 1.00000
  Co1 Co 0.20608 0.30937 0.87489 1.00000
  P1 P 0.37444 0.49505 0.18015 1.00000
  P2 P 0.22806 0.92589 0.78154 1.00000
  P3 P 0.76855 0.09130 0.27125 1.00000
  P4 P 0.62519 0.52257 0.68599 1.00000
  O1 O 0.02772 0.13966 0.31528 1.00000
  O2 O 0.12917 0.12930 0.68604 1.00000
  O3 O 0.14393 0.50821 0.05458 1.00000
  O4 O 0.25679 0.50077 0.35151 1.00000
  O5 O 0.42554 0.39748 0.69994 1.00000
  O6 O 0.56287 0.09568 0.41679 1.00000
  O7 O 0.59415 0.26715 0.14212 1.00000
  O8 O 0.43896 0.76164 0.66123 1.00000
  O9 O 0.40279 0.96992 0.91724 1.00000
  O10 O 0.52144 0.65015 0.15047 1.00000
  O11 O 0.78177 0.51414 0.84439 1.00000
  O12 O 0.82431 0.47718 0.53880 1.00000
  O13 O 0.84899 0.89615 0.17479 1.00000
  O14 O 0.98774 0.85268 0.83788 1.00000

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