导航

HEAS Data Platform · 材料科学计算数据库

SmPuF7

Alexandria ALEX

Alex-ID: agm024283302 · 空间群: P2_1/m (#11)

基础信息

化学式
SmPuF7
Alex-ID
agm024283302
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
324.03
ų
晶胞参数 a
6.3351
Å
晶胞参数 b
6.0891
Å
晶胞参数 c
8.6316
Å
α 角
90.00
°
β 角
103.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmPuF7
Sm
2.00 · 11.1%
Pu
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.1113
eV/atom
校正后总能量
-132.0016
eV
原始总能量
-132.0016
eV

电子结构

间接带隙
0.5972
eV
直接带隙
0.6011
eV
费米能级态密度
-1.1706
总磁矩
8.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

SmPuF7

计算时间

2025-01-19 10:38:48

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: agm024283302).

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 agm024283302
data_agm024283302
_cell_length_a     6.33512
_cell_length_b     6.08905
_cell_length_c     8.63159
_cell_angle_alpha  90.00000
_cell_angle_beta   103.30089
_cell_angle_gamma  90.00000
_cell_volume       324.03075
_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 0.65029 0.75000 0.68665 1.00000
  Sm2 Sm 0.34971 0.25000 0.31335 1.00000
  Pu1 Pu 0.81532 0.75000 0.22567 1.00000
  Pu2 Pu 0.18468 0.25000 0.77433 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.92879 0.00808 0.75542 1.00000
  F4 F 0.07121 0.50808 0.24458 1.00000
  F5 F 0.92879 0.49192 0.75542 1.00000
  F6 F 0.07121 0.99192 0.24458 1.00000
  F7 F 0.42340 0.51064 0.79457 1.00000
  F8 F 0.57660 0.01064 0.20543 1.00000
  F9 F 0.77507 0.75000 0.97217 1.00000
  F10 F 0.22493 0.25000 0.02783 1.00000
  F11 F 0.86184 0.75000 0.47969 1.00000
  F12 F 0.13816 0.25000 0.52031 1.00000
  F13 F 0.42340 0.98936 0.79457 1.00000
  F14 F 0.57660 0.48936 0.20543 1.00000
获取直接链接