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AcTh(H3Rh)2

Alexandria ALEX

Alex-ID: agm007809103 · 空间群: C2/c (#15)

基础信息

化学式
AcTh(H3Rh)2
Alex-ID
agm007809103
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
257.81
ų
晶胞参数 a
6.7863
Å
晶胞参数 b
6.7863
Å
晶胞参数 c
7.3754
Å
α 角
61.24
°
β 角
61.24
°
γ 角
83.63
°

组成

元素组成(原子分数)
组成信息
化学式
AcTh(H3Rh)2
Ac
2.00 · 10.0%
Th
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0744
eV/atom
形成能
-0.5769
eV/atom
校正后总能量
-102.8822
eV
原始总能量
-102.8822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.0249
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_475_spg15

分解产物

AcH4Rh AcH3 Th2(H2Rh)3 ThRh

计算时间

2024-03-05 18:28:33.446853

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: agm007809103).

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 agm007809103
data_agm007809103
_cell_length_a     6.78631
_cell_length_b     6.78631
_cell_length_c     7.37541
_cell_angle_alpha  61.24196
_cell_angle_beta   61.24196
_cell_angle_gamma  83.63206
_cell_volume       257.81334
_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
  Ac1 Ac 0.88037 0.11963 0.25000 1.00000
  Ac2 Ac 0.11963 0.88037 0.75000 1.00000
  Th1 Th 0.37955 0.62045 0.25000 1.00000
  Th2 Th 0.62045 0.37955 0.75000 1.00000
  H1 H 0.20062 0.91812 0.33271 1.00000
  H2 H 0.08188 0.79938 0.16729 1.00000
  H3 H 0.79938 0.08188 0.66729 1.00000
  H4 H 0.91812 0.20062 0.83271 1.00000
  H5 H 0.17987 0.31552 0.27042 1.00000
  H6 H 0.68448 0.82013 0.22958 1.00000
  H7 H 0.82013 0.68448 0.72958 1.00000
  H8 H 0.31552 0.17987 0.77042 1.00000
  H9 H 0.58889 0.34143 0.13868 1.00000
  H10 H 0.65857 0.41111 0.36132 1.00000
  H11 H 0.41111 0.65857 0.86132 1.00000
  H12 H 0.34143 0.58889 0.63868 1.00000
  Rh1 Rh 0.14557 0.38678 0.72219 1.00000
  Rh2 Rh 0.61322 0.85443 0.77781 1.00000
  Rh3 Rh 0.85443 0.61322 0.27781 1.00000
  Rh4 Rh 0.38678 0.14557 0.22219 1.00000
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