导航

HEAS Data Platform · 材料科学计算数据库

AcMg11Rh

Alexandria ALEX

Alex-ID: agm005704302 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
AcMg11Rh
Alex-ID
agm005704302
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
301.49
ų
晶胞参数 a
5.6856
Å
晶胞参数 b
7.8085
Å
晶胞参数 c
7.7727
Å
α 角
82.76
°
β 角
68.55
°
γ 角
69.84
°

组成

元素组成（原子分数）
组成信息
化学式
AcMg11Rh
Ac
1.00 · 7.7%
Mg
11.00 · 84.6%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
-0.1501
eV/atom
校正后总能量
-30.9514
eV
原始总能量
-30.9514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0316
eV
费米能级态密度
6.3402
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

Mg44Rh7 AcMg2Rh Ac2Mg17

计算时间

2023-06-29 15:06:34.136526

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: agm005704302).

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 agm005704302
data_agm005704302
_cell_length_a     5.68558
_cell_length_b     7.80855
_cell_length_c     7.77269
_cell_angle_alpha  82.75733
_cell_angle_beta   68.54682
_cell_angle_gamma  69.83632
_cell_volume       301.48511
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.29769 0.22893 0.20764 1.00000
  Mg2 Mg 0.70231 0.77107 0.79236 1.00000
  Mg3 Mg 0.49467 0.77107 0.20764 1.00000
  Mg4 Mg 0.50533 0.22893 0.79236 1.00000
  Mg5 Mg 0.36400 0.63540 0.66344 1.00000
  Mg6 Mg 0.63600 0.36460 0.33656 1.00000
  Mg7 Mg 0.97256 0.36460 0.66344 1.00000
  Mg8 Mg 0.02744 0.63540 0.33656 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
获取直接链接