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Na2DyGaH8

Alexandria ALEX

Alex-ID: agm007260032 · 空间群: P1 (#1)

基础信息

化学式
Na2DyGaH8
Alex-ID
agm007260032
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
133.78
ų
晶胞参数 a
3.7095
Å
晶胞参数 b
6.4125
Å
晶胞参数 c
6.4577
Å
α 角
113.56
°
β 角
72.02
°
γ 角
99.40
°

组成

元素组成(原子分数)
组成信息
化学式
Na2DyGaH8
Na
2.00 · 16.7%
Dy
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0965
eV/atom
形成能
-0.2822
eV/atom
校正后总能量
-39.5750
eV
原始总能量
-39.5750
eV

电子结构

间接带隙
2.5064
eV
直接带隙
3.1276
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1350_spg5

分解产物

NaH DyH3 NaGaH4

计算时间

2024-02-09 09:28:39

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: agm007260032).

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 agm007260032
data_agm007260032
_cell_length_a     3.70947
_cell_length_b     6.41248
_cell_length_c     6.45770
_cell_angle_alpha  113.56299
_cell_angle_beta   72.01859
_cell_angle_gamma  99.40000
_cell_volume       133.78329
_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 0.47453 0.45726 0.93628 1.00000
  Na2 Na 0.65652 0.54134 0.39821 1.00000
  Dy1 Dy 0.05705 0.04606 0.35378 1.00000
  Ga1 Ga 0.92424 0.94684 0.86562 1.00000
  H1 H 0.01300 0.69229 0.12711 1.00000
  H2 H 0.82673 0.69092 0.72325 1.00000
  H3 H 0.66477 0.03028 0.14456 1.00000
  H4 H 0.89760 0.13841 0.76776 1.00000
  H5 H 0.19487 0.33445 0.25402 1.00000
  H6 H 0.30534 0.97457 0.93834 1.00000
  H7 H 0.53274 0.25975 0.53983 1.00000
  H8 H 0.45264 0.88787 0.45123 1.00000
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