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Al13Rh4

Alexandria ALEX

Alex-ID: agm005253099 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Al13Rh4
Alex-ID
agm005253099
元素数
2
位点数
51
空间群
C2/m (#12)
晶系
monoclinic
体积
803.30
ų
晶胞参数 a
8.8879
Å
晶胞参数 b
8.8879
Å
晶胞参数 c
12.8044
Å
α 角
74.30
°
β 角
74.30
°
γ 角
56.57
°

组成

元素组成（原子分数）
组成信息
化学式
Al13Rh4
Al
39.00 · 76.5%
Rh
12.00 · 23.5%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-0.6087
eV/atom
校正后总能量
-265.3395
eV
原始总能量
-265.3395
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
16.0999
总磁矩
0.0000
μB

其他信息

原型 ID

A4B13_1_spg12

分解产物

Al9Rh2 Al5Rh2

计算时间

2023-05-18 11:27:54.232896

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: agm005253099).

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 agm005253099
data_agm005253099
_cell_length_a     8.88791
_cell_length_b     8.88791
_cell_length_c     12.80445
_cell_angle_alpha  74.30340
_cell_angle_beta   74.30340
_cell_angle_gamma  56.56819
_cell_volume       803.30446
_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
  Al1 Al 0.93173 0.93173 0.17551 1.00000
  Al2 Al 0.06827 0.06827 0.82449 1.00000
  Al3 Al 0.66389 0.66389 0.30025 1.00000
  Al4 Al 0.33611 0.33611 0.69975 1.00000
  Al5 Al 0.76044 0.76044 0.51143 1.00000
  Al6 Al 0.23956 0.23956 0.48857 1.00000
  Al7 Al 0.92251 0.92251 0.58255 1.00000
  Al8 Al 0.07749 0.07749 0.41745 1.00000
  Al9 Al 0.75402 0.75402 0.98599 1.00000
  Al10 Al 0.24598 0.24598 0.01401 1.00000
  Al11 Al 0.52055 0.52055 0.83031 1.00000
  Al12 Al 0.47945 0.47945 0.16969 1.00000
  Al13 Al 0.50000 0.50000 0.50000 1.00000
  Al14 Al 0.70331 0.70331 0.76755 1.00000
  Al15 Al 0.29669 0.29669 0.23245 1.00000
  Al16 Al 0.90845 0.90845 0.78845 1.00000
  Al17 Al 0.09155 0.09155 0.21155 1.00000
  Al18 Al 0.59272 0.03895 0.11421 1.00000
  Al19 Al 0.03895 0.59272 0.11421 1.00000
  Al20 Al 0.40728 0.96105 0.88579 1.00000
  Al21 Al 0.96105 0.40728 0.88579 1.00000
  Al22 Al 0.41177 0.84645 0.11009 1.00000
  Al23 Al 0.84645 0.41177 0.11009 1.00000
  Al24 Al 0.58823 0.15355 0.88991 1.00000
  Al25 Al 0.15355 0.58823 0.88991 1.00000
  Al26 Al 0.59961 0.04353 0.32995 1.00000
  Al27 Al 0.04353 0.59961 0.32995 1.00000
  Al28 Al 0.40039 0.95647 0.67005 1.00000
  Al29 Al 0.95647 0.40039 0.67005 1.00000
  Al30 Al 0.27669 0.73840 0.32402 1.00000
  Al31 Al 0.73840 0.27669 0.32402 1.00000
  Al32 Al 0.72331 0.26160 0.67598 1.00000
  Al33 Al 0.26160 0.72331 0.67598 1.00000
  Al34 Al 0.41128 0.86193 0.48199 1.00000
  Al35 Al 0.86193 0.41128 0.48199 1.00000
  Al36 Al 0.58872 0.13807 0.51801 1.00000
  Al37 Al 0.13807 0.58872 0.51801 1.00000
  Al38 Al 0.74936 0.25064 0.00000 1.00000
  Al39 Al 0.25064 0.74936 0.00000 1.00000
  Rh1 Rh 0.91748 0.91748 0.38361 1.00000
  Rh2 Rh 0.08252 0.08252 0.61639 1.00000
  Rh3 Rh 0.60292 0.60292 0.62555 1.00000
  Rh4 Rh 0.39708 0.39708 0.37445 1.00000
  Rh5 Rh 0.90825 0.90825 0.98408 1.00000
  Rh6 Rh 0.09175 0.09175 0.01592 1.00000
  Rh7 Rh 0.60241 0.60241 0.97864 1.00000
  Rh8 Rh 0.39759 0.39759 0.02136 1.00000
  Rh9 Rh 0.39643 0.95678 0.28009 1.00000
  Rh10 Rh 0.95678 0.39643 0.28009 1.00000
  Rh11 Rh 0.60357 0.04322 0.71991 1.00000
  Rh12 Rh 0.04322 0.60357 0.71991 1.00000
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