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BaAl2Pt3

Alexandria ALEX

Alex-ID: agm005812349 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
BaAl2Pt3
Alex-ID
agm005812349
元素数
3
位点数
18
空间群
P6/mmm (#191)
晶系
hexagonal
体积
352.12
ų
晶胞参数 a
4.0633
Å
晶胞参数 b
10.0032
Å
晶胞参数 c
10.0032
Å
α 角
120.00
°
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
BaAl2Pt3
Ba
3.00 · 16.7%
Al
6.00 · 33.3%
Pt
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.1830
eV/atom
形成能
-0.7538
eV/atom
校正后总能量
-96.6025
eV
原始总能量
-96.6025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.2470
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_54_spg191

分解产物

BaAl2Pt3

计算时间

2023-08-07 02:43:54.137052

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: agm005812349).

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 agm005812349
data_agm005812349
_cell_length_a     4.06330
_cell_length_b     10.00318
_cell_length_c     10.00318
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.11628
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.66667 0.33333 1.00000
  Ba3 Ba 0.00000 0.33333 0.66667 1.00000
  Al1 Al 0.50000 0.81559 0.18441 1.00000
  Al2 Al 0.50000 0.36883 0.18441 1.00000
  Al3 Al 0.50000 0.81559 0.63117 1.00000
  Al4 Al 0.50000 0.18441 0.81559 1.00000
  Al5 Al 0.50000 0.63117 0.81559 1.00000
  Al6 Al 0.50000 0.18441 0.36883 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.70662 0.70662 1.00000
  Pt5 Pt 0.00000 1.00000 0.29338 1.00000
  Pt6 Pt 0.00000 0.29338 0.00000 1.00000
  Pt7 Pt 0.00000 0.29338 0.29338 1.00000
  Pt8 Pt 0.00000 0.00000 0.70662 1.00000
  Pt9 Pt 0.00000 0.70662 1.00000 1.00000
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