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ZrH6PdPt

Alexandria ALEX

Alex-ID: agm007019051 · 空间群: Cc (#9)

基础信息

化学式
ZrH6PdPt
Alex-ID
agm007019051
元素数
4
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
150.59
ų
晶胞参数 a
6.1127
Å
晶胞参数 b
6.1127
Å
晶胞参数 c
5.0933
Å
α 角
64.84
°
β 角
64.84
°
γ 角
91.81
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH6PdPt
Zr
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1185
eV/atom
形成能
-0.2348
eV/atom
校正后总能量
-82.7611
eV
原始总能量
-82.7611
eV

电子结构

间接带隙
0.1425
eV
直接带隙
0.4002
eV
费米能级态密度
1.7399
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_806_spg9

分解产物

ZrH3Pd H4Pd Zr4H15 ZrPt3

计算时间

2024-08-14 05:57:38.714299

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: agm007019051).

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 agm007019051
data_agm007019051
_cell_length_a     6.11274
_cell_length_b     6.11274
_cell_length_c     5.09331
_cell_angle_alpha  64.84185
_cell_angle_beta   64.84185
_cell_angle_gamma  91.81070
_cell_volume       150.59271
_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
  Zr1 Zr 0.63307 0.32639 0.25800 1.00000
  Zr2 Zr 0.32639 0.63307 0.75800 1.00000
  H1 H 0.70536 0.26153 0.79034 1.00000
  H2 H 0.08896 0.89252 0.73527 1.00000
  H3 H 0.98935 0.47148 0.21811 1.00000
  H4 H 0.51086 0.98452 0.31006 1.00000
  H5 H 0.33525 0.34433 0.64192 1.00000
  H6 H 0.67365 0.68133 0.81037 1.00000
  H7 H 0.26153 0.70536 0.29034 1.00000
  H8 H 0.89252 0.08896 0.23527 1.00000
  H9 H 0.98452 0.51086 0.81006 1.00000
  H10 H 0.47148 0.98935 0.71811 1.00000
  H11 H 0.68133 0.67365 0.31037 1.00000
  H12 H 0.34433 0.33525 0.14192 1.00000
  Pd1 Pd 0.14730 0.03030 0.95277 1.00000
  Pd2 Pd 0.03030 0.14730 0.45277 1.00000
  Pt1 Pt 0.56386 0.85956 0.03324 1.00000
  Pt2 Pt 0.85956 0.56386 0.53324 1.00000
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