SmZn(H2Rh)4

Alexandria ALEX

Alex-ID: agm007015992 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SmZn(H2Rh)4

Alex-ID

agm007015992

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

136.49

Å³

晶胞参数 a

4.6182

晶胞参数 b

5.8586

晶胞参数 c

5.3090

α 角

92.18

β 角

108.02

γ 角

88.77

组成

元素组成（原子分数）

组成信息

化学式

SmZn(H2Rh)4

1.00 · 7.1%

8.00 · 57.1%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0767

eV/atom

形成能

-0.2912

eV/atom

校正后总能量

-65.4026

原始总能量

-65.4026

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.5639

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_432_spg1

分解产物

SmH6Rh Zn(HRh)2 Rh

计算时间

2024-03-16 07:35:58.773491

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: agm007015992).

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 agm007015992
data_agm007015992
_cell_length_a     4.61819
_cell_length_b     5.85864
_cell_length_c     5.30904
_cell_angle_alpha  92.17531
_cell_angle_beta   108.02296
_cell_angle_gamma  88.76926
_cell_volume       136.48904
_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
  Sm1 Sm 0.80904 0.40302 0.16265 1.00000
  Zn1 Zn 0.89690 0.86726 0.89151 1.00000
  H1 H 0.17578 0.09651 0.28546 1.00000
  H2 H 0.14821 0.72803 0.25911 1.00000
  H3 H 0.40883 0.40328 0.36018 1.00000
  H4 H 0.34815 0.24746 0.83041 1.00000
  H5 H 0.37729 0.62699 0.81735 1.00000
  H6 H 0.88543 0.20654 0.77738 1.00000
  H7 H 0.34273 0.92566 0.63951 1.00000
  H8 H 0.59741 0.78390 0.26273 1.00000
  Rh1 Rh 0.07203 0.45344 0.73757 1.00000
  Rh2 Rh 0.51242 0.16841 0.56853 1.00000
  Rh3 Rh 0.48731 0.66734 0.52363 1.00000
  Rh4 Rh 0.93847 0.92217 0.38399 1.00000

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