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BaNaPrS3

Alexandria ALEX

Alex-ID: agm005035337 · 空间群: P2_1/m (#11)

基础信息

化学式
BaNaPrS3
Alex-ID
agm005035337
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
341.19
ų
晶胞参数 a
4.3045
Å
晶胞参数 b
8.8582
Å
晶胞参数 c
9.2388
Å
α 角
104.41
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaNaPrS3
Ba
2.00 · 16.7%
Na
2.00 · 16.7%
Pr
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-2.0774
eV/atom
校正后总能量
-65.7449
eV
原始总能量
-61.7641
eV

电子结构

间接带隙
1.8330
eV
直接带隙
1.8330
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_406_spg11

分解产物

NaPrS2 BaS

计算时间

2022-07-06 06:09:32.848624

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: agm005035337).

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 agm005035337
data_agm005035337
_cell_length_a     4.30450
_cell_length_b     8.85819
_cell_length_c     9.23880
_cell_angle_alpha  104.40978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.19356
_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 0.25000 0.20118 0.23313 1.00000
  Ba2 Ba 0.75000 0.79882 0.76687 1.00000
  Na1 Na 0.25000 0.08943 0.58369 1.00000
  Na2 Na 0.75000 0.91057 0.41631 1.00000
  Pr1 Pr 0.25000 0.66915 0.16373 1.00000
  Pr2 Pr 0.75000 0.33085 0.83627 1.00000
  S1 S 0.75000 0.88024 0.12610 1.00000
  S2 S 0.25000 0.11976 0.87390 1.00000
  S3 S 0.25000 0.76958 0.48769 1.00000
  S4 S 0.75000 0.23042 0.51231 1.00000
  S5 S 0.75000 0.44612 0.15750 1.00000
  S6 S 0.25000 0.55388 0.84250 1.00000
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