Sr4La4Co4O15

Alexandria ALEX

Alex-ID: agm011004479 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Sr4La4Co4O15

Alex-ID

agm011004479

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

368.88

Å³

晶胞参数 a

3.8253

晶胞参数 b

7.6095

晶胞参数 c

12.6732

α 角

89.51

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

Sr4La4Co4O15

4.00 · 14.8%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

-2.7541

eV/atom

校正后总能量

-203.6957

原始总能量

-185.6654

电子结构

间接带隙

0.0000

直接带隙

0.2388

费米能级态密度

1.6040

总磁矩

1.2738

μB

其他信息

原型 ID

A4B4C4D15_0_spg10

分解产物

SrCoO2 Sr3(CoO3)2 La2O3 CoO

计算时间

2024-06-24 11:31:15.428303

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: agm011004479).

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 agm011004479
data_agm011004479
_cell_length_a     3.82527
_cell_length_b     7.60952
_cell_length_c     12.67318
_cell_angle_alpha  89.51208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.88382
_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
  Sr1 Sr 0.50000 0.49764 0.14974 1.00000
  Sr2 Sr 0.50000 0.50236 0.85026 1.00000
  Sr3 Sr 0.00000 0.74736 0.64183 1.00000
  Sr4 Sr 0.00000 0.25264 0.35817 1.00000
  La1 La 0.00000 0.25124 0.63616 1.00000
  La2 La 0.00000 0.74876 0.36384 1.00000
  La3 La 0.50000 0.99604 0.13708 1.00000
  La4 La 0.50000 0.00396 0.86292 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.25493 0.99953 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.74507 0.00047 1.00000
  O1 O 0.50000 0.27852 0.99734 1.00000
  O2 O 0.00000 0.25247 0.83685 1.00000
  O3 O 0.50000 0.51400 0.34166 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
  O5 O 0.50000 0.48600 0.65834 1.00000
  O6 O 0.50000 0.72148 0.00266 1.00000
  O7 O 0.00000 0.74753 0.16315 1.00000
  O8 O 0.50000 0.74799 0.50065 1.00000
  O9 O 0.00000 0.74706 0.84348 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
  O11 O 0.50000 0.98059 0.31601 1.00000
  O12 O 0.00000 0.00000 0.50000 1.00000
  O13 O 0.50000 0.01941 0.68399 1.00000
  O14 O 0.00000 0.25294 0.15652 1.00000
  O15 O 0.50000 0.25201 0.49935 1.00000

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