导航

HEAS Data Platform · 材料科学计算数据库

Ca2UZnS5

Alexandria ALEX

Alex-ID: agm005158924 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ca2UZnS5
Alex-ID
agm005158924
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
402.97
ų
晶胞参数 a
3.9136
Å
晶胞参数 b
8.7248
Å
晶胞参数 c
12.1099
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2UZnS5
Ca
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
0.0888
eV/atom
形成能
-1.8850
eV/atom
校正后总能量
-108.3461
eV
原始总能量
-101.7115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
8.0525
总磁矩
4.0002
μB

其他信息

原型 ID

ABC2D5_221_spg36

分解产物

US2 CaS ZnS

计算时间

2023-01-19 13:53:09.295265

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: agm005158924).

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 agm005158924
data_agm005158924
_cell_length_a     3.91362
_cell_length_b     8.72485
_cell_length_c     12.10993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96055
_cell_volume       402.96840
_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
  Ca1 Ca 0.88022 0.76043 0.81846 1.00000
  Ca2 Ca 0.10227 0.20454 0.67699 1.00000
  Ca3 Ca 0.11978 0.23957 0.31846 1.00000
  Ca4 Ca 0.89773 0.79546 0.17699 1.00000
  U1 U 0.79172 0.58344 0.52098 1.00000
  U2 U 0.20828 0.41656 0.02098 1.00000
  Zn1 Zn 0.55449 0.10899 0.94096 1.00000
  Zn2 Zn 0.44551 0.89101 0.44096 1.00000
  S1 S 0.36340 0.72681 0.00490 1.00000
  S2 S 0.69250 0.38500 0.86813 1.00000
  S3 S 0.49797 0.99593 0.77154 1.00000
  S4 S 0.28844 0.57688 0.67366 1.00000
  S5 S 0.94866 0.89732 0.54836 1.00000
  S6 S 0.63660 0.27319 0.50490 1.00000
  S7 S 0.30750 0.61500 0.36813 1.00000
  S8 S 0.50203 0.00407 0.27154 1.00000
  S9 S 0.71156 0.42312 0.17366 1.00000
  S10 S 0.05134 0.10268 0.04836 1.00000
获取直接链接