Sm4(Al8Rh3)3

Alexandria ALEX

Alex-ID: agm008599321 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm4(Al8Rh3)3

Alex-ID

agm008599321

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

637.14

Å³

晶胞参数 a

7.4568

晶胞参数 b

7.4625

晶胞参数 c

13.4073

α 角

100.76

β 角

84.70

γ 角

119.62

组成

元素组成（原子分数）

组成信息

化学式

Sm4(Al8Rh3)3

4.00 · 10.8%

24.00 · 64.9%

9.00 · 24.3%

能量与稳定性

凸包上方能量

0.0496

eV/atom

形成能

-0.7759

eV/atom

校正后总能量

-203.6592

原始总能量

-203.6592

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

20.0536

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C24_1_spg2

分解产物

Al5Rh2 Sm2(Al3Rh)3 AlRh

计算时间

2024-07-14 23:19:05.573949

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: agm008599321).

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 agm008599321
data_agm008599321
_cell_length_a     7.45677
_cell_length_b     7.46253
_cell_length_c     13.40728
_cell_angle_alpha  100.76444
_cell_angle_beta   84.69761
_cell_angle_gamma  119.62361
_cell_volume       637.13631
_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 0.16898 0.56302 0.19342 1.00000
  Sm2 Sm 0.83102 0.43698 0.80658 1.00000
  Sm3 Sm 0.49843 0.23398 0.19351 1.00000
  Sm4 Sm 0.50157 0.76602 0.80649 1.00000
  Al1 Al 0.83429 0.51906 0.05080 1.00000
  Al2 Al 0.16571 0.48094 0.94920 1.00000
  Al3 Al 0.83226 0.98094 0.44501 1.00000
  Al4 Al 0.16774 0.01906 0.55499 1.00000
  Al5 Al 0.16619 0.64927 0.44555 1.00000
  Al6 Al 0.83381 0.35073 0.55445 1.00000
  Al7 Al 0.16504 0.37316 0.66608 1.00000
  Al8 Al 0.83496 0.62684 0.33392 1.00000
  Al9 Al 0.51460 0.94637 0.33406 1.00000
  Al10 Al 0.48540 0.05363 0.66594 1.00000
  Al11 Al 0.15239 0.26429 0.33640 1.00000
  Al12 Al 0.84761 0.73571 0.66360 1.00000
  Al13 Al 0.50182 0.85122 0.05062 1.00000
  Al14 Al 0.49818 0.14878 0.94938 1.00000
  Al15 Al 0.16602 0.17899 0.03916 1.00000
  Al16 Al 0.83398 0.82101 0.96084 1.00000
  Al17 Al 0.50002 0.68428 0.55436 1.00000
  Al18 Al 0.49998 0.31572 0.44564 1.00000
  Al19 Al 0.16407 0.89587 0.81799 1.00000
  Al20 Al 0.83593 0.10413 0.18201 1.00000
  Al21 Al 0.63065 0.69177 0.18336 1.00000
  Al22 Al 0.36935 0.30823 0.81664 1.00000
  Al23 Al 0.04349 0.89654 0.18193 1.00000
  Al24 Al 0.95651 0.10346 0.81807 1.00000
  Rh1 Rh 0.48917 0.61038 0.36158 1.00000
  Rh2 Rh 0.51083 0.38962 0.63842 1.00000
  Rh3 Rh 0.17197 0.82791 0.99977 1.00000
  Rh4 Rh 0.82803 0.17209 0.00023 1.00000
  Rh5 Rh 0.16715 0.70109 0.63792 1.00000
  Rh6 Rh 0.83285 0.29891 0.36208 1.00000
  Rh7 Rh 0.17779 0.95384 0.36206 1.00000
  Rh8 Rh 0.82221 0.04616 0.63794 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000

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