Mg4Cu11O15

Alexandria ALEX

Alex-ID: agm005288595 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

Mg4Cu11O15

Alex-ID

agm005288595

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

620.86

Å³

晶胞参数 a

4.0494

晶胞参数 b

9.4787

晶胞参数 c

16.1753

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg4Cu11O15

8.00 · 13.3%

22.00 · 36.7%

30.00 · 50.0%

能量与稳定性

凸包上方能量

0.0733

eV/atom

形成能

-1.4112

eV/atom

校正后总能量

-337.6958

原始总能量

-316.6271

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

40.8994

总磁矩

0.4496

μB

其他信息

原型 ID

A4B11C15_1_spg25

分解产物

CuO MgO

计算时间

2024-10-07 02:43:14

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: agm005288595).

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 agm005288595
data_agm005288595
_cell_length_a     4.04945
_cell_length_b     9.47865
_cell_length_c     16.17534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.86296
_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 0.00000 0.00000 0.07687 1.00000
  Mg2 Mg 0.00000 0.00000 0.27579 1.00000
  Mg3 Mg 0.00000 0.00000 0.47611 1.00000
  Mg4 Mg 0.00000 0.00000 0.67593 1.00000
  Mg5 Mg 0.00000 0.00000 0.87673 1.00000
  Mg6 Mg 0.50000 0.50000 0.12386 1.00000
  Mg7 Mg 0.50000 0.50000 0.32502 1.00000
  Mg8 Mg 0.50000 0.50000 0.72476 1.00000
  Cu1 Cu 0.00000 0.33453 0.03438 1.00000
  Cu2 Cu 0.00000 0.33633 0.23285 1.00000
  Cu3 Cu 0.00000 0.33507 0.43232 1.00000
  Cu4 Cu 0.00000 0.33493 0.63373 1.00000
  Cu5 Cu 0.00000 0.33515 0.83224 1.00000
  Cu6 Cu 0.00000 0.66547 0.03438 1.00000
  Cu7 Cu 0.00000 0.66367 0.23285 1.00000
  Cu8 Cu 0.00000 0.66493 0.43232 1.00000
  Cu9 Cu 0.00000 0.66507 0.63373 1.00000
  Cu10 Cu 0.00000 0.66485 0.83224 1.00000
  Cu11 Cu 0.50000 0.83586 0.16756 1.00000
  Cu12 Cu 0.50000 0.83577 0.36484 1.00000
  Cu13 Cu 0.50000 0.83633 0.56701 1.00000
  Cu14 Cu 0.50000 0.16414 0.16756 1.00000
  Cu15 Cu 0.50000 0.83564 0.76484 1.00000
  Cu16 Cu 0.50000 0.83659 0.96800 1.00000
  Cu17 Cu 0.50000 0.16423 0.36484 1.00000
  Cu18 Cu 0.50000 0.16367 0.56701 1.00000
  Cu19 Cu 0.50000 0.50000 0.52651 1.00000
  Cu20 Cu 0.50000 0.16341 0.96800 1.00000
  Cu21 Cu 0.50000 0.16436 0.76484 1.00000
  Cu22 Cu 0.50000 0.50000 0.92652 1.00000
  O1 O 0.00000 0.84740 0.37834 1.00000
  O2 O 0.00000 0.84667 0.57832 1.00000
  O3 O 0.00000 0.84667 0.17837 1.00000
  O4 O 0.00000 0.15260 0.37834 1.00000
  O5 O 0.00000 0.15333 0.17837 1.00000
  O6 O 0.00000 0.15333 0.57832 1.00000
  O7 O 0.00000 0.50000 0.10192 1.00000
  O8 O 0.00000 0.84765 0.77872 1.00000
  O9 O 0.00000 0.50000 0.30200 1.00000
  O10 O 0.00000 0.50000 0.49855 1.00000
  O11 O 0.00000 0.84699 0.97906 1.00000
  O12 O 0.00000 0.15235 0.77872 1.00000
  O13 O 0.00000 0.50000 0.70163 1.00000
  O14 O 0.00000 0.15301 0.97906 1.00000
  O15 O 0.00000 0.50000 0.89852 1.00000
  O16 O 0.50000 0.00000 0.09855 1.00000
  O17 O 0.50000 0.00000 0.29586 1.00000
  O18 O 0.50000 0.00000 0.49771 1.00000
  O19 O 0.50000 0.34527 0.02310 1.00000
  O20 O 0.50000 0.34713 0.22214 1.00000
  O21 O 0.50000 0.65473 0.02310 1.00000
  O22 O 0.50000 0.65287 0.22214 1.00000
  O23 O 0.50000 0.00000 0.69613 1.00000
  O24 O 0.50000 0.00000 0.89863 1.00000
  O25 O 0.50000 0.34380 0.42119 1.00000
  O26 O 0.50000 0.34500 0.62309 1.00000
  O27 O 0.50000 0.65620 0.42119 1.00000
  O28 O 0.50000 0.65500 0.62309 1.00000
  O29 O 0.50000 0.34389 0.82110 1.00000
  O30 O 0.50000 0.65611 0.82110 1.00000

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