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Na2CeH7

Alexandria ALEX

Alex-ID: agm006203403 · 空间群: Amm2 (#38)

基础信息

化学式
Na2CeH7
Alex-ID
agm006203403
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
113.12
ų
晶胞参数 a
7.1515
Å
晶胞参数 b
6.1598
Å
晶胞参数 c
7.1515
Å
α 角
149.45
°
β 角
46.91
°
γ 角
119.61
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CeH7
H
7.00 · 70.0%
Ce
1.00 · 10.0%
Na
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0760
eV/atom
形成能
-0.2911
eV/atom
校正后总能量
-34.1606
eV
原始总能量
-34.1606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
7.1614
总磁矩
1.0008
μB

其他信息

原型 ID

AB2C7_779_spg3

分解产物

NaH7 CeH3 NaH

计算时间

2023-11-21 23:44:43

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: agm006203403).

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 agm006203403
data_agm006203403
_cell_length_a     7.15150
_cell_length_b     6.15981
_cell_length_c     7.15154
_cell_angle_alpha  149.44657
_cell_angle_beta   46.90804
_cell_angle_gamma  119.60968
_cell_volume       113.11863
_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
  H1 H 0.22682 0.74524 0.29359 1.00000
  H2 H 0.69919 0.95538 0.82054 1.00000
  H3 H 0.39127 0.56150 0.73474 1.00000
  H4 H 0.96253 0.08214 0.05819 1.00000
  H5 H 0.58860 0.83010 0.43178 1.00000
  H6 H 0.38999 0.34737 0.52156 1.00000
  H7 H 0.01609 0.16726 0.50445 1.00000
  Ce1 Ce 0.95944 0.45607 0.06083 1.00000
  Na1 Na 0.30293 0.34895 0.21766 1.00000
  Na2 Na 0.69554 0.56338 0.82482 1.00000
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