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AcPr7Sm4

Alexandria ALEX

Alex-ID: agm003670002 · 空间群: C2/m (#12)

基础信息

化学式
AcPr7Sm4
Alex-ID
agm003670002
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
441.59
ų
晶胞参数 a
6.2705
Å
晶胞参数 b
9.9332
Å
晶胞参数 c
8.7804
Å
α 角
61.43
°
β 角
69.08
°
γ 角
71.60
°

组成

元素组成(原子分数)
组成信息
化学式
AcPr7Sm4
Ac
1.00 · 8.3%
Pr
7.00 · 58.3%
Sm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2227
eV/atom
形成能
0.2210
eV/atom
校正后总能量
-53.8378
eV
原始总能量
-53.8378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
19.6810
总磁矩
0.2698
μB

其他信息

原型 ID

AB4C7_93_spg12

分解产物

PrSm4 Ac Pr

计算时间

2022-04-20 13:39:41.046167

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: agm003670002).

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 agm003670002
data_agm003670002
_cell_length_a     6.27055
_cell_length_b     9.93324
_cell_length_c     8.78035
_cell_angle_alpha  61.42946
_cell_angle_beta   69.07912
_cell_angle_gamma  71.60087
_cell_volume       441.58881
_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
  Pr1 Pr 0.78590 0.89236 0.53583 1.00000
  Pr2 Pr 0.21410 0.10764 0.46417 1.00000
  Pr3 Pr 0.09060 0.53795 0.28085 1.00000
  Pr4 Pr 0.90940 0.46205 0.71915 1.00000
  Pr5 Pr 0.22776 0.73863 0.80585 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.77224 0.26137 0.19415 1.00000
  Sm1 Sm 0.56591 0.29820 0.56999 1.00000
  Sm2 Sm 0.43409 0.70180 0.43001 1.00000
  Sm3 Sm 0.66768 0.64346 0.02117 1.00000
  Sm4 Sm 0.33232 0.35654 0.97883 1.00000
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