DyAl(H4Rh)2

Alexandria ALEX

Alex-ID: agm007305907 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

DyAl(H4Rh)2

Alex-ID

agm007305907

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

102.23

Å³

晶胞参数 a

3.5417

晶胞参数 b

4.6939

晶胞参数 c

6.6888

α 角

96.58

β 角

90.06

γ 角

112.11

组成

元素组成（原子分数）

组成信息

化学式

DyAl(H4Rh)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2097

eV/atom

形成能

-0.3177

eV/atom

校正后总能量

-52.7829

原始总能量

-52.7829

电子结构

间接带隙

0.0000

直接带隙

0.1616

费米能级态密度

3.0518

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1_spg5

分解产物

DyH6Rh H2 AlRh

计算时间

2024-03-05 20:40:29.657323

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: agm007305907).

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

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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 agm007305907
data_agm007305907
_cell_length_a     3.54170
_cell_length_b     4.69394
_cell_length_c     6.68882
_cell_angle_alpha  96.58250
_cell_angle_beta   90.05868
_cell_angle_gamma  112.10658
_cell_volume       102.22670
_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
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11952 0.24408 0.23224 1.00000
  H2 H 0.79889 0.60063 0.21309 1.00000
  H3 H 0.49408 0.99294 0.18875 1.00000
  H4 H 0.88048 0.75592 0.76776 1.00000
  H5 H 0.20111 0.39937 0.78691 1.00000
  H6 H 0.50592 0.00706 0.81125 1.00000
  H7 H 0.66062 0.32197 0.56191 1.00000
  H8 H 0.33938 0.67803 0.43809 1.00000
  Rh1 Rh 0.69358 0.38432 0.81903 1.00000
  Rh2 Rh 0.30642 0.61568 0.18097 1.00000

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