导航

HEAS Data Platform · 材料科学计算数据库

CeNb(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708653 · 空间群: C2/c (#15)

基础信息

化学式
CeNb(H3Ru)2
Alex-ID
agm007708653
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
191.52
ų
晶胞参数 a
7.1321
Å
晶胞参数 b
7.1321
Å
晶胞参数 c
4.6550
Å
α 角
89.43
°
β 角
89.43
°
γ 角
126.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeNb(H3Ru)2
Ce
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1620
eV/atom
形成能
-0.2699
eV/atom
校正后总能量
-113.3852
eV
原始总能量
-113.3852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
9.1838
总磁矩
-0.0418
μB

其他信息

原型 ID

ABC2D6_2391_spg63

分解产物

NbHRu3 Nb3Ru5 NbH2 CeH5Ru

计算时间

2024-02-09 12:23:24

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: agm007708653).

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 agm007708653
data_agm007708653
_cell_length_a     7.13214
_cell_length_b     7.13214
_cell_length_c     4.65502
_cell_angle_alpha  89.42885
_cell_angle_beta   89.42885
_cell_angle_gamma  126.00081
_cell_volume       191.51816
_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
  Ce1 Ce 0.28906 0.71094 0.25000 1.00000
  Ce2 Ce 0.71094 0.28906 0.75000 1.00000
  Nb1 Nb 0.92816 0.07184 0.25000 1.00000
  Nb2 Nb 0.07184 0.92816 0.75000 1.00000
  H1 H 0.97289 0.65235 0.52927 1.00000
  H2 H 0.34765 0.02711 0.97073 1.00000
  H3 H 0.02711 0.34765 0.47073 1.00000
  H4 H 0.65235 0.97289 0.02927 1.00000
  H5 H 0.63478 0.73852 0.38536 1.00000
  H6 H 0.26148 0.36522 0.11464 1.00000
  H7 H 0.36522 0.26148 0.61464 1.00000
  H8 H 0.73852 0.63478 0.88536 1.00000
  H9 H 0.88449 0.45997 0.18148 1.00000
  H10 H 0.54003 0.11551 0.31852 1.00000
  H11 H 0.11551 0.54003 0.81852 1.00000
  H12 H 0.45997 0.88449 0.68148 1.00000
  Ru1 Ru 0.63729 0.80269 0.75627 1.00000
  Ru2 Ru 0.19731 0.36271 0.74373 1.00000
  Ru3 Ru 0.36271 0.19731 0.24373 1.00000
  Ru4 Ru 0.80269 0.63729 0.25627 1.00000
获取直接链接