MnCoNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011018089 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MnCoNi(P2O7)2

Alex-ID

agm011018089

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

269.61

Å³

晶胞参数 a

4.9282

晶胞参数 b

6.9200

晶胞参数 c

8.3774

α 角

88.42

β 角

94.04

γ 角

108.90

组成

元素组成（原子分数）

组成信息

化学式

MnCoNi(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

0.0249

eV/atom

形成能

-2.2718

eV/atom

校正后总能量

-160.8389

原始总能量

-145.2880

电子结构

间接带隙

0.7262

直接带隙

0.8044

费米能级态密度

-0.1924

总磁矩

9.9925

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

Ni(PO3)2 MnPO4 CoPO4

计算时间

2024-04-08 20:27:02

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: agm011018089).

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 agm011018089
data_agm011018089
_cell_length_a     4.92816
_cell_length_b     6.91996
_cell_length_c     8.37742
_cell_angle_alpha  88.41565
_cell_angle_beta   94.04022
_cell_angle_gamma  108.90455
_cell_volume       269.60678
_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 0.19456 0.71835 0.51796 1.00000
  Co1 Co 0.76728 0.24785 0.99123 1.00000
  Ni1 Ni 0.17393 0.68355 0.13112 1.00000
  P1 P 0.37981 0.51343 0.82547 1.00000
  P2 P 0.23117 0.07492 0.21474 1.00000
  P3 P 0.77761 0.90744 0.72663 1.00000
  P4 P 0.61754 0.47525 0.31485 1.00000
  O1 O 0.04216 0.85963 0.68678 1.00000
  O2 O 0.11888 0.87275 0.30980 1.00000
  O3 O 0.15319 0.50195 0.94817 1.00000
  O4 O 0.26340 0.49989 0.65204 1.00000
  O5 O 0.40415 0.59447 0.30304 1.00000
  O6 O 0.56848 0.89852 0.57854 1.00000
  O7 O 0.61122 0.73577 0.85780 1.00000
  O8 O 0.44055 0.23556 0.33861 1.00000
  O9 O 0.40088 0.02485 0.08179 1.00000
  O10 O 0.52861 0.35293 0.85905 1.00000
  O11 O 0.77277 0.48650 0.15842 1.00000
  O12 O 0.81977 0.52485 0.46401 1.00000
  O13 O 0.85404 0.10688 0.81822 1.00000
  O14 O 0.99114 0.15673 0.15515 1.00000

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