MgCuP4(RuO7)2

Alexandria ALEX

Alex-ID: agm005290232 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgCuP4(RuO7)2

Alex-ID

agm005290232

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

270.62

Å³

晶胞参数 a

5.0276

晶胞参数 b

6.7331

晶胞参数 c

8.4273

α 角

92.91

β 角

90.13

γ 角

108.19

组成

元素组成（原子分数）

组成信息

化学式

MgCuP4(RuO7)2

1.00 · 4.5%

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1673

eV/atom

形成能

-2.1072

eV/atom

校正后总能量

-161.7180

原始总能量

-151.8859

电子结构

间接带隙

0.0000

直接带隙

0.0264

费米能级态密度

10.8218

总磁矩

1.0880

μB

其他信息

原型 ID

ABC2D4E14_28_spg1

分解产物

Cu(PO3)2 Mg(PO3)2 Ru RuO2

计算时间

2023-05-09 04:21:21.896400

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: agm005290232).

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 agm005290232
data_agm005290232
_cell_length_a     5.02756
_cell_length_b     6.73306
_cell_length_c     8.42729
_cell_angle_alpha  92.90629
_cell_angle_beta   90.13112
_cell_angle_gamma  108.18964
_cell_volume       270.61777
_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 0.41466 0.09099 0.61358 1.00000
  Cu1 Cu 0.94273 0.03633 0.41695 1.00000
  P1 P 0.41522 0.77155 0.80543 1.00000
  P2 P 0.60405 0.22895 0.20622 1.00000
  P3 P 0.03597 0.64686 0.27299 1.00000
  P4 P 0.98024 0.34436 0.73666 1.00000
  Ru1 Ru 0.51242 0.51246 0.50165 1.00000
  Ru2 Ru 0.01054 0.99577 0.00775 1.00000
  O1 O 0.14824 0.81459 0.15583 1.00000
  O2 O 0.88353 0.17810 0.85421 1.00000
  O3 O 0.49865 0.79577 0.62656 1.00000
  O4 O 0.50886 0.22375 0.38465 1.00000
  O5 O 0.18232 0.54821 0.82449 1.00000
  O6 O 0.80420 0.45983 0.17690 1.00000
  O7 O 0.25673 0.93723 0.82186 1.00000
  O8 O 0.78453 0.07856 0.19505 1.00000
  O9 O 0.25982 0.56203 0.33089 1.00000
  O10 O 0.71659 0.38126 0.67075 1.00000
  O11 O 0.64076 0.77296 0.92346 1.00000
  O12 O 0.37492 0.20995 0.08470 1.00000
  O13 O 0.15183 0.27799 0.59629 1.00000
  O14 O 0.87320 0.72509 0.41030 1.00000

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