NaEr(H3Pd)2

Alexandria ALEX

Alex-ID: agm007462223 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaEr(H3Pd)2

Alex-ID

agm007462223

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

202.36

Å³

晶胞参数 a

6.0886

晶胞参数 b

6.0886

晶胞参数 c

5.7807

α 角

80.38

β 角

99.62

γ 角

78.31

组成

元素组成（原子分数）

组成信息

化学式

NaEr(H3Pd)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0780

eV/atom

形成能

-0.4134

eV/atom

校正后总能量

-79.6791

原始总能量

-79.6790

电子结构

间接带隙

0.5040

直接带隙

0.6988

费米能级态密度

-0.0746

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Er3H2Pd9 ErH4Pd3 NaH3Pd ErH3

计算时间

2025-05-27 19:34:52

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: agm007462223).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007462223
data_agm007462223
_cell_length_a     6.08859
_cell_length_b     6.08859
_cell_length_c     5.78072
_cell_angle_alpha  80.37655
_cell_angle_beta   99.62345
_cell_angle_gamma  78.31197
_cell_volume       202.36469
_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 0.57559 0.57559 0.25000 1.00000
  Na2 Na 0.42441 0.42441 0.75000 1.00000
  Er1 Er 0.16314 0.16314 0.25000 1.00000
  Er2 Er 0.83686 0.83686 0.75000 1.00000
  H1 H 0.56575 0.90796 0.38717 1.00000
  H2 H 0.90796 0.56575 0.11283 1.00000
  H3 H 0.43425 0.09204 0.61283 1.00000
  H4 H 0.09204 0.43425 0.88717 1.00000
  H5 H 0.83432 0.18064 0.47795 1.00000
  H6 H 0.18064 0.83432 0.02205 1.00000
  H7 H 0.16568 0.81936 0.52205 1.00000
  H8 H 0.81936 0.16568 0.97795 1.00000
  H9 H 0.45830 0.27602 0.13280 1.00000
  H10 H 0.27602 0.45830 0.36720 1.00000
  H11 H 0.54170 0.72398 0.86720 1.00000
  H12 H 0.72398 0.54170 0.63280 1.00000
  Pd1 Pd 0.94726 0.31048 0.69408 1.00000
  Pd2 Pd 0.31048 0.94726 0.80592 1.00000
  Pd3 Pd 0.05274 0.68952 0.30592 1.00000
  Pd4 Pd 0.68952 0.05274 0.19408 1.00000

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