MgCo4(P2O7)4

Alexandria ALEX

Alex-ID: agm005270801 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgCo4(P2O7)4

Alex-ID

agm005270801

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

500.16

Å³

晶胞参数 a

6.9410

晶胞参数 b

8.0806

晶胞参数 c

9.4132

α 角

90.57

β 角

108.66

γ 角

89.54

组成

元素组成（原子分数）

组成信息

化学式

MgCo4(P2O7)4

1.00 · 2.4%

4.00 · 9.8%

8.00 · 19.5%

28.00 · 68.3%

能量与稳定性

凸包上方能量

0.0925

eV/atom

形成能

-2.2291

eV/atom

校正后总能量

-303.5903

原始总能量

-276.4301

电子结构

间接带隙

0.0000

直接带隙

0.0178

费米能级态密度

10.5874

总磁矩

-11.2132

μB

其他信息

原型 ID

AB4C8D28_1_spg1

分解产物

CoPO4 MgCo(PO3)4 Co(PO3)2 CoO8

计算时间

2024-10-13 03:59:13

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: agm005270801).

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 agm005270801
data_agm005270801
_cell_length_a     6.94099
_cell_length_b     8.08057
_cell_length_c     9.41318
_cell_angle_alpha  90.56800
_cell_angle_beta   108.66370
_cell_angle_gamma  89.54183
_cell_volume       500.16328
_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
  Mg1 Mg 0.07484 0.06910 0.58019 1.00000
  Co1 Co 0.71390 0.77514 0.01079 1.00000
  Co2 Co 0.72385 0.71659 0.50882 1.00000
  Co3 Co 0.30364 0.30271 0.48661 1.00000
  Co4 Co 0.27920 0.23517 0.00174 1.00000
  P1 P 0.52075 0.08074 0.79959 1.00000
  P2 P 0.46927 0.91206 0.21998 1.00000
  P3 P 0.55380 0.41409 0.29597 1.00000
  P4 P 0.91803 0.96186 0.79598 1.00000
  P5 P 0.07610 0.47093 0.70392 1.00000
  P6 P 0.06840 0.03654 0.21174 1.00000
  P7 P 0.47876 0.59037 0.70905 1.00000
  P8 P 0.94061 0.54574 0.29769 1.00000
  O1 O 0.54003 0.58190 0.37566 1.00000
  O2 O 0.89784 0.61106 0.14084 1.00000
  O3 O 0.86355 0.95261 0.15897 1.00000
  O4 O 0.92138 0.68323 0.40946 1.00000
  O5 O 0.12087 0.41275 0.86301 1.00000
  O6 O 0.11152 0.06361 0.82315 1.00000
  O7 O 0.08390 0.32729 0.59439 1.00000
  O8 O 0.23935 0.61018 0.69424 1.00000
  O9 O 0.10696 0.10797 0.37278 1.00000
  O10 O 0.15122 0.46345 0.34793 1.00000
  O11 O 0.09458 0.17221 0.10560 1.00000
  O12 O 0.48207 0.22210 0.89760 1.00000
  O13 O 0.37758 0.09063 0.63646 1.00000
  O14 O 0.50927 0.91179 0.86666 1.00000
  O15 O 0.23815 0.89318 0.22174 1.00000
  O16 O 0.49504 0.41773 0.64306 1.00000
  O17 O 0.60304 0.59339 0.87524 1.00000
  O18 O 0.88941 0.89861 0.63080 1.00000
  O19 O 0.51276 0.27176 0.38969 1.00000
  O20 O 0.41268 0.41709 0.13605 1.00000
  O21 O 0.78613 0.39665 0.29938 1.00000
  O22 O 0.74621 0.10161 0.78921 1.00000
  O23 O 0.48298 0.08196 0.15399 1.00000
  O24 O 0.60630 0.90250 0.38520 1.00000
  O25 O 0.51206 0.77398 0.12110 1.00000
  O26 O 0.91346 0.82647 0.90313 1.00000
  O27 O 0.86870 0.56261 0.65522 1.00000
  O28 O 0.52477 0.73230 0.61592 1.00000

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