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NaEr(H2Au)4

Alexandria ALEX

Alex-ID: agm007045331 · 空间群: P1 (#1)

基础信息

化学式
NaEr(H2Au)4
Alex-ID
agm007045331
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
176.22
ų
晶胞参数 a
6.0894
Å
晶胞参数 b
6.2265
Å
晶胞参数 c
5.3772
Å
α 角
73.50
°
β 角
81.08
°
γ 角
64.44
°

组成

元素组成(原子分数)
组成信息
化学式
NaEr(H2Au)4
Na
1.00 · 7.1%
Er
1.00 · 7.1%
H
8.00 · 57.1%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1728
eV/atom
形成能
-0.1324
eV/atom
校正后总能量
-46.7626
eV
原始总能量
-46.7626
eV

电子结构

间接带隙
0.7445
eV
直接带隙
1.0368
eV
费米能级态密度
-0.0499
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_859_spg1

分解产物

ErAu4 ErH3 NaH6Au H6Au

计算时间

2025-05-27 08:38:21

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: agm007045331).

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 agm007045331
data_agm007045331
_cell_length_a     6.08941
_cell_length_b     6.22646
_cell_length_c     5.37715
_cell_angle_alpha  73.49586
_cell_angle_beta   81.08300
_cell_angle_gamma  64.43668
_cell_volume       176.21803
_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
  Na1 Na 0.20690 0.48960 0.57423 1.00000
  Er1 Er 0.87687 0.00817 0.97737 1.00000
  H1 H 0.20086 0.77372 0.76523 1.00000
  H2 H 0.14667 0.18214 0.87546 1.00000
  H3 H 0.19079 0.78731 0.21648 1.00000
  H4 H 0.85087 0.76531 0.76696 1.00000
  H5 H 0.71773 0.41068 0.00852 1.00000
  H6 H 0.80181 0.70091 0.28929 1.00000
  H7 H 0.95935 0.23482 0.60538 1.00000
  H8 H 0.38515 0.14515 0.41711 1.00000
  Au1 Au 0.79066 0.36860 0.34351 1.00000
  Au2 Au 0.29749 0.11867 0.14110 1.00000
  Au3 Au 0.41261 0.61473 0.99829 1.00000
  Au4 Au 0.66225 0.90018 0.52107 1.00000
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