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BaPPt

Alexandria ALEX

Alex-ID: agm002305259 · 空间群: I4_1md (#109)

基础信息

化学式
BaPPt
Alex-ID
agm002305259
元素数
3
位点数
6
空间群
I4_1md (#109)
晶系
tetragonal
体积
145.08
ų
晶胞参数 a
4.4487
Å
晶胞参数 b
4.4487
Å
晶胞参数 c
7.9756
Å
α 角
106.17
°
β 角
106.17
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
BaPPt
P
2.00 · 33.3%
Ba
2.00 · 33.3%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1236
eV/atom
形成能
-0.9508
eV/atom
校正后总能量
-32.5462
eV
原始总能量
-32.5462
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
3.4959
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_13_spg8

分解产物

BaPPt

计算时间

2018-09-13 02:34:42

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: agm002305259).

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 agm002305259
data_agm002305259
_cell_length_a     4.44866
_cell_length_b     4.44867
_cell_length_c     7.97559
_cell_angle_alpha  106.17146
_cell_angle_beta   106.17140
_cell_angle_gamma  90.00661
_cell_volume       145.08110
_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
  P1 P 0.33060 0.83007 0.66034 1.00000
  P2 P 0.58007 0.58060 0.16034 1.00000
  Ba1 Ba 0.74845 0.24840 0.49692 1.00000
  Ba2 Ba 0.99840 0.99845 0.99692 1.00000
  Pt1 Pt 0.41383 0.41382 0.82790 1.00000
  Pt2 Pt 0.16382 0.66383 0.32790 1.00000
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