ZrSn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448784 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZrSn(H4Pd)2

Alex-ID

agm007448784

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

111.85

Å³

晶胞参数 a

4.0422

晶胞参数 b

5.1765

晶胞参数 c

5.7014

α 角

83.77

β 角

70.64

γ 角

89.33

组成

元素组成（原子分数）

组成信息

化学式

ZrSn(H4Pd)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2975

eV/atom

形成能

-0.0057

eV/atom

校正后总能量

-48.9231

原始总能量

-48.9231

电子结构

间接带隙

0.0000

直接带隙

0.0670

费米能级态密度

2.3135

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_559_spg12

分解产物

SnPd2 Zr4H15 H2

计算时间

2025-06-11 22:44:35

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: agm007448784).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007448784
data_agm007448784
_cell_length_a     4.04220
_cell_length_b     5.17646
_cell_length_c     5.70138
_cell_angle_alpha  83.76776
_cell_angle_beta   70.64460
_cell_angle_gamma  89.32554
_cell_volume       111.85229
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94526 0.38070 0.11665 1.00000
  H2 H 0.61781 0.75597 0.64954 1.00000
  H3 H 0.05474 0.61930 0.88335 1.00000
  H4 H 0.38219 0.24403 0.35046 1.00000
  H5 H 0.60877 0.66320 0.28035 1.00000
  H6 H 0.39123 0.33680 0.71965 1.00000
  H7 H 0.13482 0.63069 0.32932 1.00000
  H8 H 0.86518 0.36931 0.67068 1.00000
  Pd1 Pd 0.32581 0.91887 0.33777 1.00000
  Pd2 Pd 0.67419 0.08113 0.66223 1.00000

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