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BaAl2(PO5)2

Alexandria ALEX

Alex-ID: agm005232289 · 空间群: P-1 (#2)

基础信息

化学式
BaAl2(PO5)2
Alex-ID
agm005232289
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
180.83
ų
晶胞参数 a
4.9917
Å
晶胞参数 b
6.1150
Å
晶胞参数 c
6.7359
Å
α 角
110.99
°
β 角
106.96
°
γ 角
92.89
°

组成

元素组成(原子分数)
组成信息
化学式
BaAl2(PO5)2
Ba
1.00 · 6.7%
Al
2.00 · 13.3%
P
2.00 · 13.3%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.1263
eV/atom
形成能
-2.9086
eV/atom
校正后总能量
-113.4442
eV
原始总能量
-106.4213
eV

电子结构

间接带隙
0.2577
eV
直接带隙
0.2911
eV
费米能级态密度
1.0302
总磁矩
2.0676
μB

其他信息

原型 ID

AB2C2D10_63_spg2

分解产物

Ba2P2O7 BaO10 AlPO4 Al2O3

计算时间

2023-05-06 23:01:11.670622

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: agm005232289).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005232289
data_agm005232289
_cell_length_a     4.99168
_cell_length_b     6.11504
_cell_length_c     6.73586
_cell_angle_alpha  110.99033
_cell_angle_beta   106.96148
_cell_angle_gamma  92.88767
_cell_volume       180.83091
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.31626 0.35770 0.73532 1.00000
  Al2 Al 0.68374 0.64230 0.26468 1.00000
  P1 P 0.31926 0.80045 0.58761 1.00000
  P2 P 0.68074 0.19955 0.41239 1.00000
  O1 O 0.59470 0.74490 0.53284 1.00000
  O2 O 0.40530 0.25510 0.46716 1.00000
  O3 O 0.07085 0.76624 0.37467 1.00000
  O4 O 0.92915 0.23376 0.62533 1.00000
  O5 O 0.38998 0.06215 0.76710 1.00000
  O6 O 0.61002 0.93785 0.23290 1.00000
  O7 O 0.24217 0.65054 0.71198 1.00000
  O8 O 0.75783 0.34946 0.28802 1.00000
  O9 O 0.67601 0.52358 0.95405 1.00000
  O10 O 0.32399 0.47642 0.04595 1.00000
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