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NaSmGaH6

Alexandria ALEX

Alex-ID: agm007113344 · 空间群: C2 (#5)

基础信息

化学式
NaSmGaH6
Alex-ID
agm007113344
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
127.79
ų
晶胞参数 a
6.1443
Å
晶胞参数 b
6.1443
Å
晶胞参数 c
5.8542
Å
α 角
96.06
°
β 角
96.06
°
γ 角
142.28
°

组成

元素组成(原子分数)
组成信息
化学式
NaSmGaH6
Na
1.00 · 11.1%
Sm
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2454
eV/atom
形成能
-0.1673
eV/atom
校正后总能量
-30.0157
eV
原始总能量
-30.0157
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1114
eV
费米能级态密度
2.2354
总磁矩
0.2288
μB

其他信息

原型 ID

ABCD6_125_spg5

分解产物

SmH3 NaGaH4 NaGaH2

计算时间

2024-01-28 03:32:27.664313

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: agm007113344).

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 agm007113344
data_agm007113344
_cell_length_a     6.14429
_cell_length_b     6.14429
_cell_length_c     5.85416
_cell_angle_alpha  96.05781
_cell_angle_beta   96.05781
_cell_angle_gamma  142.28397
_cell_volume       127.79208
_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 0.37906 0.62094 0.50000 1.00000
  Sm1 Sm 0.13574 0.86426 0.00000 1.00000
  Ga1 Ga 0.63934 0.36066 0.50000 1.00000
  H1 H 0.22099 0.15333 0.34788 1.00000
  H2 H 0.04168 0.55012 0.66542 1.00000
  H3 H 0.53052 0.25501 0.78052 1.00000
  H4 H 0.84667 0.77901 0.65212 1.00000
  H5 H 0.44988 0.95832 0.33458 1.00000
  H6 H 0.74499 0.46948 0.21948 1.00000
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