导航

HEAS Data Platform · 材料科学计算数据库

Ba2UZnS5

Alexandria ALEX

Alex-ID: agm005158937 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2UZnS5
Alex-ID
agm005158937
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
482.90
ų
晶胞参数 a
4.1273
Å
晶胞参数 b
9.2882
Å
晶胞参数 c
12.9199
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2UZnS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0123
eV/atom
形成能
-1.9601
eV/atom
校正后总能量
-109.3809
eV
原始总能量
-102.7463
eV

电子结构

间接带隙
0.0023
eV
直接带隙
0.0023
eV
费米能级态密度
8.0971
总磁矩
4.0002
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Ba5(US4)3 Ba2ZnS3 U2S3 ZnS

计算时间

2023-01-19 13:53:36.550827

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: agm005158937).

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 agm005158937
data_agm005158937
_cell_length_a     4.12731
_cell_length_b     9.28816
_cell_length_c     12.91987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.83718
_cell_volume       482.90491
_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
  Ba1 Ba 0.87596 0.75192 0.82164 1.00000
  Ba2 Ba 0.11311 0.22622 0.68910 1.00000
  Ba3 Ba 0.12404 0.24808 0.32164 1.00000
  Ba4 Ba 0.88689 0.77378 0.18910 1.00000
  U1 U 0.79790 0.59580 0.51914 1.00000
  U2 U 0.20210 0.40420 0.01914 1.00000
  Zn1 Zn 0.55810 0.11619 0.93690 1.00000
  Zn2 Zn 0.44190 0.88381 0.43690 1.00000
  S1 S 0.34720 0.69441 0.00814 1.00000
  S2 S 0.69079 0.38157 0.87771 1.00000
  S3 S 0.50031 0.00062 0.78035 1.00000
  S4 S 0.29319 0.58638 0.65693 1.00000
  S5 S 0.94702 0.89404 0.53405 1.00000
  S6 S 0.65280 0.30559 0.50814 1.00000
  S7 S 0.30921 0.61843 0.37771 1.00000
  S8 S 0.49969 0.99938 0.28035 1.00000
  S9 S 0.70681 0.41362 0.15693 1.00000
  S10 S 0.05298 0.10596 0.03405 1.00000
获取直接链接