MnFeNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011016489 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnFeNi(P2O7)2

Alex-ID

agm011016489

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

265.43

Å³

晶胞参数 a

4.9904

晶胞参数 b

6.8600

晶胞参数 c

8.1032

α 角

93.31

β 角

92.61

γ 角

106.18

组成

元素组成（原子分数）

组成信息

化学式

MnFeNi(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

0.0297

eV/atom

形成能

-2.3487

eV/atom

校正后总能量

-163.7932

原始总能量

-147.3832

电子结构

间接带隙

1.3499

直接带隙

1.3826

费米能级态密度

-0.0007

总磁矩

10.9642

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

FePO4 MnPO4 Ni(PO3)2

计算时间

2024-04-23 05:06:35.218046

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: agm011016489).

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 agm011016489
data_agm011016489
_cell_length_a     4.99045
_cell_length_b     6.85996
_cell_length_c     8.10318
_cell_angle_alpha  93.30828
_cell_angle_beta   92.60710
_cell_angle_gamma  106.17743
_cell_volume       265.42925
_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 0.47736 0.69709 0.52663 1.00000
  Fe1 Fe 0.49899 0.27171 0.98589 1.00000
  Ni1 Ni 0.69839 0.20321 0.37038 1.00000
  P1 P 0.12390 0.52291 0.18234 1.00000
  P2 P 0.89110 0.06125 0.77719 1.00000
  P3 P 0.16250 0.94935 0.28609 1.00000
  P4 P 0.87348 0.46876 0.68700 1.00000
  O1 O 0.88299 0.98065 0.32185 1.00000
  O2 O 0.77680 0.86020 0.67195 1.00000
  O3 O 0.28789 0.46999 0.04366 1.00000
  O4 O 0.25637 0.51607 0.35597 1.00000
  O5 O 0.17027 0.60060 0.69128 1.00000
  O6 O 0.34579 0.92703 0.44202 1.00000
  O7 O 0.10814 0.75109 0.16068 1.00000
  O8 O 0.86931 0.22940 0.64134 1.00000
  O9 O 0.71700 0.08451 0.92140 1.00000
  O10 O 0.81973 0.38834 0.18224 1.00000
  O11 O 0.72571 0.47535 0.84585 1.00000
  O12 O 0.68499 0.48246 0.52919 1.00000
  O13 O 0.35970 0.12381 0.20033 1.00000
  O14 O 0.19994 0.10274 0.82663 1.00000

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