TmZn2H8Pd

Alexandria ALEX

Alex-ID: agm007407451 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TmZn2H8Pd

Alex-ID

agm007407451

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

115.10

Å³

晶胞参数 a

4.5690

晶胞参数 b

4.7794

晶胞参数 c

5.7324

α 角

68.26

β 角

82.64

γ 角

83.98

组成

元素组成（原子分数）

组成信息

化学式

TmZn2H8Pd

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.2187

eV/atom

形成能

-0.1247

eV/atom

校正后总能量

-39.6345

原始总能量

-39.6345

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.7015

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_35_spg2

分解产物

Zn2Pd TmH3 H2

计算时间

2024-05-29 08:29:47.788588

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: agm007407451).

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 agm007407451
data_agm007407451
_cell_length_a     4.56899
_cell_length_b     4.77936
_cell_length_c     5.73241
_cell_angle_alpha  68.26417
_cell_angle_beta   82.63627
_cell_angle_gamma  83.98497
_cell_volume       115.09519
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.40576 0.22864 0.60862 1.00000
  Zn2 Zn 0.59424 0.77136 0.39138 1.00000
  H1 H 0.69371 0.18950 0.79345 1.00000
  H2 H 0.13479 0.35893 0.83124 1.00000
  H3 H 0.30629 0.81050 0.20655 1.00000
  H4 H 0.17031 0.85667 0.78132 1.00000
  H5 H 0.82969 0.14333 0.21868 1.00000
  H6 H 0.29997 0.20369 0.35611 1.00000
  H7 H 0.70003 0.79631 0.64389 1.00000
  H8 H 0.86521 0.64107 0.16876 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000

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