MnFeNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011024900 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnFeNi(P2O7)2

Alex-ID

agm011024900

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

270.72

Å³

晶胞参数 a

5.0695

晶胞参数 b

6.7495

晶胞参数 c

8.4490

α 角

89.76

β 角

92.75

γ 角

110.35

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

0.0361

eV/atom

形成能

-2.3423

eV/atom

校正后总能量

-163.6598

原始总能量

-147.2499

电子结构

间接带隙

1.5567

直接带隙

1.6056

费米能级态密度

0.0000

总磁矩

10.9646

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

FePO4 MnPO4 Ni(PO3)2

计算时间

2024-04-14 09:32:01

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: agm011024900).

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 agm011024900
data_agm011024900
_cell_length_a     5.06947
_cell_length_b     6.74949
_cell_length_c     8.44903
_cell_angle_alpha  89.75583
_cell_angle_beta   92.74746
_cell_angle_gamma  110.34604
_cell_volume       270.72296
_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 0.20607 0.72032 0.01194 1.00000
  Fe1 Fe 0.80473 0.29087 0.48688 1.00000
  Ni1 Ni 0.60698 0.80729 0.60760 1.00000
  P1 P 0.64452 0.49388 0.80793 1.00000
  P2 P 0.77175 0.92791 0.22018 1.00000
  P3 P 0.23569 0.06577 0.71692 1.00000
  P4 P 0.38683 0.51741 0.32498 1.00000
  O1 O 0.96515 0.08174 0.63427 1.00000
  O2 O 0.88497 0.13232 0.31625 1.00000
  O3 O 0.85999 0.48929 0.93763 1.00000
  O4 O 0.75102 0.50634 0.63792 1.00000
  O5 O 0.55382 0.36987 0.33823 1.00000
  O6 O 0.44844 0.04851 0.59537 1.00000
  O7 O 0.38462 0.27460 0.82185 1.00000
  O8 O 0.60343 0.76146 0.36337 1.00000
  O9 O 0.54444 0.93416 0.09575 1.00000
  O10 O 0.51605 0.66878 0.81891 1.00000
  O11 O 0.26602 0.51487 0.15681 1.00000
  O12 O 0.19051 0.50177 0.46273 1.00000
  O13 O 0.15089 0.88276 0.82873 1.00000
  O14 O 0.98793 0.84359 0.16584 1.00000

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