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Ba(PPt2)2

Alexandria ALEX

Alex-ID: agm096777832 · 空间群: Cmmm (#65)

基础信息

化学式
Ba(PPt2)2
Alex-ID
agm096777832
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
136.16
ų
晶胞参数 a
4.0228
Å
晶胞参数 b
4.0632
Å
晶胞参数 c
8.5707
Å
α 角
90.03
°
β 角
76.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(PPt2)2
Ba
1.00 · 14.3%
P
2.00 · 28.6%
Pt
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0689
eV/atom
形成能
-0.6491
eV/atom
校正后总能量
-41.6383
eV
原始总能量
-41.6383
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0605
eV
费米能级态密度
3.8975
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_87_spg65

分解产物

BaP2Pt5 BaP2Pt3

计算时间

2025-04-11 11:42:17

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: agm096777832).

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 agm096777832
data_agm096777832
_cell_length_a     4.02277
_cell_length_b     4.06316
_cell_length_c     8.57072
_cell_angle_alpha  90.02751
_cell_angle_beta   76.38961
_cell_angle_gamma  89.99990
_cell_volume       136.15603
_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 0.21428 0.35733 0.07143 1.00000
  P1 P 0.82553 0.85782 0.84910 1.00000
  P2 P 0.60308 0.85643 0.29377 1.00000
  Pt1 Pt 0.40019 0.85753 0.70016 1.00000
  Pt2 Pt 0.02839 0.85667 0.44269 1.00000
  Pt3 Pt 0.89561 0.35764 0.70965 1.00000
  Pt4 Pt 0.53292 0.35658 0.43320 1.00000
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