BaSrAl9Cr2PbO20

Alexandria ALEX

Alex-ID: agm010376475 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

BaSrAl9Cr2PbO20

Alex-ID

agm010376475

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

430.97

Å³

晶胞参数 a

5.0648

晶胞参数 b

9.7187

晶胞参数 c

9.7113

α 角

72.27

β 角

74.90

γ 角

74.89

组成

元素组成（原子分数）

组成信息

化学式

BaSrAl9Cr2PbO20

1.00 · 2.9%

9.00 · 26.5%

2.00 · 5.9%

1.00 · 2.9%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0038

eV/atom

形成能

-3.1442

eV/atom

校正后总能量

-266.3437

原始总能量

-248.2719

电子结构

间接带隙

1.1279

直接带隙

1.1458

费米能级态密度

-0.0072

总磁矩

4.9894

μB

其他信息

原型 ID

ABCD2E9F20_0_spg1

分解产物

Al2PbO4 BaCrO4 Ba3Al8Cr3O20 Cr2O3 Al2O3 SrAl4O7

计算时间

2024-12-31 18:50:52

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: agm010376475).

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 agm010376475
data_agm010376475
_cell_length_a     5.06477
_cell_length_b     9.71868
_cell_length_c     9.71135
_cell_angle_alpha  72.26712
_cell_angle_beta   74.90330
_cell_angle_gamma  74.89234
_cell_volume       430.96627
_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
  Ba1 Ba 0.99878 0.99512 0.00270 1.00000
  Sr1 Sr 0.71012 0.27765 0.27483 1.00000
  Al1 Al 0.66606 0.99291 0.71391 1.00000
  Al2 Al 0.66451 0.71355 0.98729 1.00000
  Al3 Al 0.33619 0.01380 0.28660 1.00000
  Al4 Al 0.33420 0.28660 0.00767 1.00000
  Al5 Al 0.17160 0.15281 0.57437 1.00000
  Al6 Al 0.17200 0.57208 0.14828 1.00000
  Al7 Al 0.82768 0.85442 0.42448 1.00000
  Al8 Al 0.82687 0.42280 0.84981 1.00000
  Al9 Al 0.49951 0.36336 0.63534 1.00000
  Cr1 Cr 0.00047 0.49775 0.50260 1.00000
  Cr2 Cr 0.49945 0.63119 0.36790 1.00000
  Pb1 Pb 0.32745 0.72531 0.72220 1.00000
  O1 O 0.33267 0.12566 0.39911 1.00000
  O2 O 0.33637 0.39887 0.11831 1.00000
  O3 O 0.66383 0.88119 0.60045 1.00000
  O4 O 0.66584 0.60043 0.87426 1.00000
  O5 O 0.08994 0.68951 0.44980 1.00000
  O6 O 0.10492 0.44201 0.69149 1.00000
  O7 O 0.89010 0.30937 0.55130 1.00000
  O8 O 0.90533 0.54152 0.31091 1.00000
  O9 O 0.98932 0.99769 0.30072 1.00000
  O10 O 0.98518 0.29904 0.99498 1.00000
  O11 O 0.00523 0.01438 0.70458 1.00000
  O12 O 0.00175 0.70188 0.01175 1.00000
  O13 O 0.56982 0.83957 0.33568 1.00000
  O14 O 0.56395 0.33738 0.83040 1.00000
  O15 O 0.43612 0.16922 0.66095 1.00000
  O16 O 0.43137 0.66143 0.16082 1.00000
  O17 O 0.59680 0.56241 0.57177 1.00000
  O18 O 0.40093 0.42903 0.43843 1.00000
  O19 O 0.45748 0.10395 0.10181 1.00000
  O20 O 0.53817 0.89611 0.89452 1.00000

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