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Ba2ZrZnS5

Alexandria ALEX

Alex-ID: agm005158926 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2ZrZnS5
Alex-ID
agm005158926
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
463.00
ų
晶胞参数 a
4.0012
Å
晶胞参数 b
9.3113
Å
晶胞参数 c
12.7244
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2ZrZnS5
Ba
4.00 · 22.2%
Zr
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
0.0244
eV/atom
形成能
-1.9955
eV/atom
校正后总能量
-104.5371
eV
原始总能量
-97.9025
eV

电子结构

间接带隙
1.0049
eV
直接带隙
1.0497
eV
费米能级态密度
-0.0121
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

Ba2ZnS3 Ba3Zr2S7 ZnS

计算时间

2023-01-19 13:53:18.451118

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: agm005158926).

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 agm005158926
data_agm005158926
_cell_length_a     4.00122
_cell_length_b     9.31131
_cell_length_c     12.72438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40719
_cell_volume       462.99513
_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 0.87449 0.74898 0.81037 1.00000
  Ba2 Ba 0.11362 0.22724 0.68918 1.00000
  Ba3 Ba 0.12551 0.25102 0.31037 1.00000
  Ba4 Ba 0.88638 0.77276 0.18918 1.00000
  Zr1 Zr 0.79024 0.58048 0.51523 1.00000
  Zr2 Zr 0.20976 0.41952 0.01523 1.00000
  Zn1 Zn 0.56060 0.12120 0.94634 1.00000
  Zn2 Zn 0.43940 0.87880 0.44634 1.00000
  S1 S 0.34627 0.69254 0.00345 1.00000
  S2 S 0.69496 0.38993 0.87755 1.00000
  S3 S 0.50281 0.00563 0.78741 1.00000
  S4 S 0.28769 0.57539 0.64886 1.00000
  S5 S 0.93533 0.87065 0.54558 1.00000
  S6 S 0.65373 0.30746 0.50345 1.00000
  S7 S 0.30504 0.61007 0.37755 1.00000
  S8 S 0.49719 0.99437 0.28741 1.00000
  S9 S 0.71231 0.42461 0.14886 1.00000
  S10 S 0.06467 0.12935 0.04558 1.00000
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