MgFe4Co(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010758089 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgFe4Co(Pb2O9)2

Alex-ID

agm010758089

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

354.31

Å³

晶胞参数 a

5.8979

晶胞参数 b

8.0615

晶胞参数 c

8.3409

α 角

113.00

β 角

87.35

γ 角

103.63

组成

元素组成（原子分数）

组成信息

化学式

MgFe4Co(Pb2O9)2

1.00 · 3.6%

4.00 · 14.3%

1.00 · 3.6%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1262

eV/atom

形成能

-1.4514

eV/atom

校正后总能量

-187.2908

原始总能量

-161.8435

电子结构

间接带隙

0.2696

直接带隙

0.3185

费米能级态密度

2.8527

总磁矩

22.9882

μB

其他信息

原型 ID

ABC4D4E18_4_spg2

分解产物

Mg(CoO2)2 MgPbO3 CoO8 PbO2 Fe2O3

计算时间

2024-05-31 10:16:34.932512

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: agm010758089).

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 agm010758089
data_agm010758089
_cell_length_a     5.89791
_cell_length_b     8.06153
_cell_length_c     8.34087
_cell_angle_alpha  112.99922
_cell_angle_beta   87.34577
_cell_angle_gamma  103.62847
_cell_volume       354.30956
_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 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.69480 0.65846 0.99435 1.00000
  Fe2 Fe 0.30520 0.34154 0.00565 1.00000
  Fe3 Fe 0.80929 0.86156 0.64878 1.00000
  Fe4 Fe 0.19071 0.13844 0.35122 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.81959 0.43081 0.30485 1.00000
  Pb2 Pb 0.18041 0.56919 0.69515 1.00000
  Pb3 Pb 0.61622 0.23544 0.64036 1.00000
  Pb4 Pb 0.38378 0.76456 0.35964 1.00000
  O1 O 0.73350 0.98137 0.50984 1.00000
  O2 O 0.26650 0.01863 0.49016 1.00000
  O3 O 0.86318 0.48249 0.81947 1.00000
  O4 O 0.13682 0.51751 0.18053 1.00000
  O5 O 0.49710 0.16720 0.85931 1.00000
  O6 O 0.95464 0.88351 0.15608 1.00000
  O7 O 0.50290 0.83280 0.14069 1.00000
  O8 O 0.04536 0.11649 0.84392 1.00000
  O9 O 0.60313 0.52724 0.16367 1.00000
  O10 O 0.39687 0.47276 0.83633 1.00000
  O11 O 0.80927 0.15482 0.11146 1.00000
  O12 O 0.19073 0.84518 0.88854 1.00000
  O13 O 0.72820 0.83475 0.86592 1.00000
  O14 O 0.27180 0.16525 0.13408 1.00000
  O15 O 0.47340 0.69092 0.56648 1.00000
  O16 O 0.01813 0.32003 0.47307 1.00000
  O17 O 0.52660 0.30908 0.43352 1.00000
  O18 O 0.98187 0.67997 0.52693 1.00000

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