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Sr2UBeS5

Alexandria ALEX

Alex-ID: agm005159508 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2UBeS5
Alex-ID
agm005159508
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
423.46
ų
晶胞参数 a
3.9460
Å
晶胞参数 b
8.8193
Å
晶胞参数 c
12.4847
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.93
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2UBeS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Be
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0587
eV/atom
形成能
-1.9796
eV/atom
校正后总能量
-113.6942
eV
原始总能量
-107.0596
eV

电子结构

间接带隙
0.0051
eV
直接带隙
0.0051
eV
费米能级态密度
7.5359
总磁矩
4.0002
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Sr5(US4)3 U2S3 SrS BeS

计算时间

2023-01-21 05:21:23.691661

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: agm005159508).

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 agm005159508
data_agm005159508
_cell_length_a     3.94596
_cell_length_b     8.81928
_cell_length_c     12.48468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92717
_cell_volume       423.46185
_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
  Sr1 Sr 0.88391 0.76782 0.83888 1.00000
  Sr2 Sr 0.11414 0.22828 0.69020 1.00000
  Sr3 Sr 0.11609 0.23218 0.33888 1.00000
  Sr4 Sr 0.88586 0.77172 0.19020 1.00000
  U1 U 0.80572 0.61143 0.52724 1.00000
  U2 U 0.19428 0.38857 0.02724 1.00000
  Be1 Be 0.56110 0.12220 0.91821 1.00000
  Be2 Be 0.43890 0.87780 0.41821 1.00000
  S1 S 0.34750 0.69500 0.01556 1.00000
  S2 S 0.68459 0.36918 0.87617 1.00000
  S3 S 0.50234 0.00468 0.77658 1.00000
  S4 S 0.30129 0.60258 0.67504 1.00000
  S5 S 0.95924 0.91848 0.50607 1.00000
  S6 S 0.65250 0.30500 0.51556 1.00000
  S7 S 0.31541 0.63082 0.37617 1.00000
  S8 S 0.49766 0.99532 0.27658 1.00000
  S9 S 0.69871 0.39742 0.17504 1.00000
  S10 S 0.04076 0.08152 0.00607 1.00000
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