Sr6Ca2Mn2Al2O15

Alexandria ALEX

Alex-ID: agm010176299 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr6Ca2Mn2Al2O15

Alex-ID

agm010176299

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

408.42

Å³

晶胞参数 a

5.7021

晶胞参数 b

14.3614

晶胞参数 c

5.7051

α 角

90.00

β 角

119.05

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr6Ca2Mn2Al2O15

6.00 · 22.2%

2.00 · 7.4%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0592

eV/atom

形成能

-2.9675

eV/atom

校正后总能量

-194.4659

原始总能量

-180.5699

电子结构

间接带隙

0.9867

直接带隙

1.0284

费米能级态密度

-0.0596

总磁矩

5.8480

μB

其他信息

原型 ID

A2B2C2D6E15_0_spg38

分解产物

Sr3CaMnO6 Sr3Al4O9 Sr7Mn4O15 CaO

计算时间

2025-03-05 09:59:41

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: agm010176299).

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 agm010176299
data_agm010176299
_cell_length_a     5.70206
_cell_length_b     14.36135
_cell_length_c     5.70506
_cell_angle_alpha  90.00000
_cell_angle_beta   119.04777
_cell_angle_gamma  90.00000
_cell_volume       408.41889
_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 0.70589 0.68098 0.36702 1.00000
  Sr2 Sr 0.70589 0.31902 0.36702 1.00000
  Sr3 Sr 0.05505 0.50000 0.02831 1.00000
  Sr4 Sr 0.31145 0.14590 0.63211 1.00000
  Sr5 Sr 0.31145 0.85410 0.63211 1.00000
  Sr6 Sr 0.98865 0.00000 0.94816 1.00000
  Ca1 Ca 0.02351 0.74124 0.00681 1.00000
  Ca2 Ca 0.02351 0.25876 0.00681 1.00000
  Mn1 Mn 0.65548 0.09435 0.27685 1.00000
  Mn2 Mn 0.65548 0.90565 0.27685 1.00000
  Al1 Al 0.36481 0.61142 0.69250 1.00000
  Al2 Al 0.36481 0.38858 0.69250 1.00000
  O1 O 0.17586 0.69510 0.43930 1.00000
  O2 O 0.30962 0.63233 0.96992 1.00000
  O3 O 0.71018 0.62410 0.78943 1.00000
  O4 O 0.17586 0.30490 0.43930 1.00000
  O5 O 0.30962 0.36767 0.96992 1.00000
  O6 O 0.71018 0.37590 0.78943 1.00000
  O7 O 0.71766 0.82266 0.08138 1.00000
  O8 O 0.31308 0.87251 0.19952 1.00000
  O9 O 0.82055 0.84524 0.60969 1.00000
  O10 O 0.71766 0.17734 0.08138 1.00000
  O11 O 0.31308 0.12749 0.19952 1.00000
  O12 O 0.82055 0.15476 0.60969 1.00000
  O13 O 0.22569 0.50000 0.54534 1.00000
  O14 O 0.94761 0.00000 0.42288 1.00000
  O15 O 0.50478 0.00000 0.98237 1.00000

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