MnCoP2O7

Alexandria ALEX

Alex-ID: agm021892431 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnCoP2O7

Alex-ID

agm021892431

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

261.05

Å³

晶胞参数 a

5.7166

晶胞参数 b

6.5139

晶胞参数 c

7.4738

α 角

97.76

β 角

87.44

γ 角

108.79

组成

元素组成（原子分数）

组成信息

化学式

MnCoP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-2.4228

eV/atom

校正后总能量

-176.9436

原始总能量

-160.0018

电子结构

间接带隙

2.4252

直接带隙

2.4301

费米能级态密度

0.0000

总磁矩

15.9972

μB

其他信息

原型 ID

ABC2D7_8_spg2

分解产物

Mn(PO3)2 MnCo2(PO4)2

计算时间

2025-03-06 14:12:42

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: agm021892431).

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 agm021892431
data_agm021892431
_cell_length_a     5.71657
_cell_length_b     6.51394
_cell_length_c     7.47378
_cell_angle_alpha  97.75976
_cell_angle_beta   87.43836
_cell_angle_gamma  108.79370
_cell_volume       261.05337
_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 0.67447 0.66279 0.34434 1.00000
  Mn2 Mn 0.32553 0.33721 0.65566 1.00000
  Co1 Co 0.75060 0.15648 0.80108 1.00000
  Co2 Co 0.24940 0.84352 0.19892 1.00000
  P1 P 0.81856 0.68285 0.89818 1.00000
  P2 P 0.18144 0.31715 0.10182 1.00000
  P3 P 0.76610 0.19880 0.38785 1.00000
  P4 P 0.23390 0.80120 0.61215 1.00000
  O1 O 0.90624 0.70168 0.09435 1.00000
  O2 O 0.09376 0.29832 0.90565 1.00000
  O3 O 0.70808 0.85708 0.86791 1.00000
  O4 O 0.29192 0.14292 0.13209 1.00000
  O5 O 0.65294 0.44727 0.83525 1.00000
  O6 O 0.34706 0.55273 0.16475 1.00000
  O7 O 0.38455 0.64510 0.56583 1.00000
  O8 O 0.61545 0.35490 0.43417 1.00000
  O9 O 0.93281 0.20388 0.54618 1.00000
  O10 O 0.06719 0.79612 0.45382 1.00000
  O11 O 0.93007 0.28872 0.21852 1.00000
  O12 O 0.06993 0.71128 0.78148 1.00000
  O13 O 0.39510 0.03551 0.68002 1.00000
  O14 O 0.60490 0.96449 0.31998 1.00000

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