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NaErBeH6

Alexandria ALEX

Alex-ID: agm007115193 · 空间群: R3 (#146)

基础信息

化学式
NaErBeH6
Alex-ID
agm007115193
元素数
4
位点数
9
空间群
R3 (#146)
晶系
trigonal
体积
72.34
ų
晶胞参数 a
4.6647
Å
晶胞参数 b
4.6639
Å
晶胞参数 c
4.6910
Å
α 角
90.00
°
β 角
120.14
°
γ 角
119.69
°

组成

元素组成(原子分数)
组成信息
化学式
NaErBeH6
Na
1.00 · 11.1%
Er
1.00 · 11.1%
Be
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1144
eV/atom
形成能
-0.3624
eV/atom
校正后总能量
-32.3081
eV
原始总能量
-32.3081
eV

电子结构

间接带隙
1.6992
eV
直接带隙
1.6992
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_709_spg1

分解产物

NaBeH3 ErH3

计算时间

2024-01-31 18:01:44

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: agm007115193).

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 agm007115193
data_agm007115193
_cell_length_a     4.66472
_cell_length_b     4.66395
_cell_length_c     4.69098
_cell_angle_alpha  89.99624
_cell_angle_beta   120.14489
_cell_angle_gamma  119.69443
_cell_volume       72.34129
_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 0.16717 0.30503 0.58362 1.00000
  Er1 Er 0.16657 0.80571 0.08310 1.00000
  Be1 Be 0.66704 0.55570 0.33361 1.00000
  H1 H 0.18540 0.31624 0.07740 1.00000
  H2 H 0.64996 0.78167 0.57175 1.00000
  H3 H 0.14743 0.79476 0.59749 1.00000
  H4 H 0.68204 0.81120 0.10772 1.00000
  H5 H 0.69073 0.33741 0.09470 1.00000
  H6 H 0.64351 0.29221 0.55042 1.00000
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