AlCrB2(PbO4)2

Alexandria ALEX

Alex-ID: agm011213623 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

AlCrB2(PbO4)2

Alex-ID

agm011213623

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

348.96

Å³

晶胞参数 a

7.1948

晶胞参数 b

5.9610

晶胞参数 c

10.0757

α 角

53.86

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

AlCrB2(PbO4)2

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0036

eV/atom

形成能

-2.5276

eV/atom

校正后总能量

-218.3843

原始总能量

-203.1216

电子结构

间接带隙

2.6610

直接带隙

2.7818

费米能级态密度

0.0000

总磁矩

5.9975

μB

其他信息

原型 ID

ABC2D2E8_40_spg14

分解产物

AlBPbO4 CrBPbO4

计算时间

2024-08-25 00:09:32.369945

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: agm011213623).

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 agm011213623
data_agm011213623
_cell_length_a     7.19475
_cell_length_b     5.96103
_cell_length_c     10.07567
_cell_angle_alpha  53.85541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.95596
_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
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  B1 B 0.22633 0.01123 0.23792 1.00000
  B2 B 0.72633 0.98877 0.26208 1.00000
  B3 B 0.77367 0.98877 0.76208 1.00000
  B4 B 0.27367 0.01123 0.73792 1.00000
  Pb1 Pb 0.42435 0.60901 0.63674 1.00000
  Pb2 Pb 0.92435 0.39099 0.86326 1.00000
  Pb3 Pb 0.57565 0.39099 0.36326 1.00000
  Pb4 Pb 0.07565 0.60901 0.13674 1.00000
  O1 O 0.33359 0.14988 0.09570 1.00000
  O2 O 0.83359 0.85012 0.40430 1.00000
  O3 O 0.66641 0.85012 0.90430 1.00000
  O4 O 0.16641 0.14988 0.59570 1.00000
  O5 O 0.09750 0.64738 0.61713 1.00000
  O6 O 0.59750 0.35262 0.88287 1.00000
  O7 O 0.90250 0.35262 0.38287 1.00000
  O8 O 0.40250 0.64738 0.11713 1.00000
  O9 O 0.17102 0.74006 0.30687 1.00000
  O10 O 0.67102 0.25994 0.19313 1.00000
  O11 O 0.82873 0.86300 0.68808 1.00000
  O12 O 0.32873 0.13700 0.81192 1.00000
  O13 O 0.82898 0.25994 0.69313 1.00000
  O14 O 0.32898 0.74006 0.80687 1.00000
  O15 O 0.17127 0.13700 0.31192 1.00000
  O16 O 0.67127 0.86300 0.18808 1.00000

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