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BaTi(H3Pt)2

Alexandria ALEX

Alex-ID: agm007472750 · 空间群: C2/c (#15)

基础信息

化学式
BaTi(H3Pt)2
Alex-ID
agm007472750
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
227.44
ų
晶胞参数 a
6.2652
Å
晶胞参数 b
6.2652
Å
晶胞参数 c
6.5315
Å
α 角
74.36
°
β 角
74.36
°
γ 角
101.39
°

组成

元素组成(原子分数)
组成信息
化学式
BaTi(H3Pt)2
Ba
2.00 · 10.0%
Ti
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2018
eV/atom
形成能
-0.4338
eV/atom
校正后总能量
-91.5405
eV
原始总能量
-91.5405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
6.0318
总磁矩
1.6846
μB

其他信息

原型 ID

ABC2D6_422_spg15

分解产物

TiH2 BaH4Pt BaH6Pt Ti3Pt5

计算时间

2024-02-08 00:12:37

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: agm007472750).

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 agm007472750
data_agm007472750
_cell_length_a     6.26519
_cell_length_b     6.26519
_cell_length_c     6.53145
_cell_angle_alpha  74.36250
_cell_angle_beta   74.36250
_cell_angle_gamma  101.38920
_cell_volume       227.43895
_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 0.34594 0.65406 0.25000 1.00000
  Ba2 Ba 0.65406 0.34594 0.75000 1.00000
  Ti1 Ti 0.90637 0.09363 0.25000 1.00000
  Ti2 Ti 0.09363 0.90637 0.75000 1.00000
  H1 H 0.92763 0.37449 0.35390 1.00000
  H2 H 0.62551 0.07237 0.14610 1.00000
  H3 H 0.07237 0.62551 0.64610 1.00000
  H4 H 0.37449 0.92763 0.85390 1.00000
  H5 H 0.83562 0.00858 0.60831 1.00000
  H6 H 0.99142 0.16438 0.89169 1.00000
  H7 H 0.16438 0.99142 0.39169 1.00000
  H8 H 0.00858 0.83562 0.10831 1.00000
  H9 H 0.75715 0.69092 0.95356 1.00000
  H10 H 0.30908 0.24285 0.54644 1.00000
  H11 H 0.24285 0.30908 0.04644 1.00000
  H12 H 0.69092 0.75715 0.45356 1.00000
  Pt1 Pt 0.55094 0.84251 0.66321 1.00000
  Pt2 Pt 0.15749 0.44906 0.83679 1.00000
  Pt3 Pt 0.44906 0.15749 0.33679 1.00000
  Pt4 Pt 0.84251 0.55094 0.16321 1.00000
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