Mn2Fe(P2O7)2

Alexandria ALEX

Alex-ID: agm011028293 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mn2Fe(P2O7)2

Alex-ID

agm011028293

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

275.65

Å³

晶胞参数 a

5.0001

晶胞参数 b

7.1896

晶胞参数 c

8.3792

α 角

87.66

β 角

85.54

γ 角

66.63

组成

元素组成（原子分数）

组成信息

化学式

Mn2Fe(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0450

eV/atom

形成能

-2.4577

eV/atom

校正后总能量

-169.4677

原始总能量

-153.5409

电子结构

间接带隙

0.9426

直接带隙

0.9534

费米能级态密度

-0.0686

总磁矩

11.9676

μB

其他信息

原型 ID

AB2C4D14_50_spg1

分解产物

FePO4 Fe(PO3)3 Mn7(P2O7)4 MnPO4

计算时间

2024-04-14 13:59:43

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: agm011028293).

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 agm011028293
data_agm011028293
_cell_length_a     5.00012
_cell_length_b     7.18964
_cell_length_c     8.37921
_cell_angle_alpha  87.66059
_cell_angle_beta   85.53724
_cell_angle_gamma  66.62737
_cell_volume       275.65282
_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 0.47355 0.73068 0.49180 1.00000
  Mn2 Mn 0.51078 0.26167 0.01433 1.00000
  Fe1 Fe 0.48370 0.27981 0.61131 1.00000
  P1 P 0.83798 0.50442 0.80351 1.00000
  P2 P 0.11800 0.08234 0.23008 1.00000
  P3 P 0.84917 0.90588 0.72005 1.00000
  P4 P 0.10703 0.47628 0.31566 1.00000
  O1 O 0.17234 0.82957 0.66892 1.00000
  O2 O 0.22236 0.88903 0.33232 1.00000
  O3 O 0.66841 0.46077 0.94739 1.00000
  O4 O 0.70080 0.49910 0.64243 1.00000
  O5 O 0.79745 0.63757 0.33500 1.00000
  O6 O 0.64387 0.96259 0.58046 1.00000
  O7 O 0.78893 0.73733 0.82955 1.00000
  O8 O 0.10640 0.25431 0.35683 1.00000
  O9 O 0.33321 0.07923 0.08707 1.00000
  O10 O 0.16506 0.37562 0.79513 1.00000
  O11 O 0.22158 0.47866 0.14208 1.00000
  O12 O 0.31073 0.49018 0.43999 1.00000
  O13 O 0.74673 0.09873 0.82164 1.00000
  O14 O 0.81159 0.13276 0.18455 1.00000

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