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ZrBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007724932 · 空间群: Cc (#9)

基础信息

化学式
ZrBi(H3Pd)2
Alex-ID
agm007724932
元素数
4
位点数
20
空间群
Cc (#9)
晶系
monoclinic
体积
213.11
ų
晶胞参数 a
6.0633
Å
晶胞参数 b
6.0633
Å
晶胞参数 c
6.1634
Å
α 角
78.89
°
β 角
101.11
°
γ 角
80.25
°

组成

元素组成(原子分数)
组成信息
化学式
ZrBi(H3Pd)2
Zr
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1655
eV/atom
形成能
-0.1535
eV/atom
校正后总能量
-87.5765
eV
原始总能量
-87.5765
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7901
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

ZrH3Pd BiH9 BiPd ZrPd3

计算时间

2025-05-27 05:37:09

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: agm007724932).

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 agm007724932
data_agm007724932
_cell_length_a     6.06328
_cell_length_b     6.06328
_cell_length_c     6.16337
_cell_angle_alpha  78.89485
_cell_angle_beta   101.10515
_cell_angle_gamma  80.24851
_cell_volume       213.10532
_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 0.58706 0.58293 0.76560 1.00000
  Zr2 Zr 0.41707 0.41294 0.26560 1.00000
  Bi1 Bi 0.13560 0.13743 0.68005 1.00000
  Bi2 Bi 0.86257 0.86440 0.18005 1.00000
  H1 H 0.52777 0.90325 0.85915 1.00000
  H2 H 0.88882 0.57865 0.64605 1.00000
  H3 H 0.42135 0.11118 0.14605 1.00000
  H4 H 0.09675 0.47223 0.35915 1.00000
  H5 H 0.81443 0.25474 0.94071 1.00000
  H6 H 0.23744 0.75671 0.55638 1.00000
  H7 H 0.24329 0.76256 0.05638 1.00000
  H8 H 0.74526 0.18557 0.44071 1.00000
  H9 H 0.45836 0.35171 0.61120 1.00000
  H10 H 0.34848 0.44092 0.91613 1.00000
  H11 H 0.55908 0.65152 0.41613 1.00000
  H12 H 0.64829 0.54164 0.11120 1.00000
  Pd1 Pd 0.94457 0.33275 0.18335 1.00000
  Pd2 Pd 0.32911 0.92715 0.34856 1.00000
  Pd3 Pd 0.07285 0.67089 0.84856 1.00000
  Pd4 Pd 0.66725 0.05543 0.68335 1.00000
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