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NaCa2S9

Alexandria ALEX

Alex-ID: agm101797366 · 空间群: P1 (#1)

基础信息

化学式
NaCa2S9
Alex-ID
agm101797366
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
298.52
ų
晶胞参数 a
4.4536
Å
晶胞参数 b
9.5452
Å
晶胞参数 c
8.3165
Å
α 角
120.83
°
β 角
80.26
°
γ 角
98.27
°

组成

元素组成(原子分数)
组成信息
化学式
NaCa2S9
Na
1.00 · 8.3%
Ca
2.00 · 16.7%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1041
eV/atom
形成能
-1.2182
eV/atom
校正后总能量
-57.0882
eV
原始总能量
-51.1171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8474
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_597_spg1

分解产物

NaS9 NaS6 CaS

计算时间

2025-05-20 09:27:41

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: agm101797366).

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 agm101797366
data_agm101797366
_cell_length_a     4.45358
_cell_length_b     9.54519
_cell_length_c     8.31654
_cell_angle_alpha  120.82854
_cell_angle_beta   80.25746
_cell_angle_gamma  98.27184
_cell_volume       298.52360
_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
  Na1 Na 0.07345 0.92849 0.00862 1.00000
  Ca1 Ca 0.01669 0.82411 0.44076 1.00000
  Ca2 Ca 0.75140 0.38745 0.64300 1.00000
  S1 S 0.58542 0.87490 0.25113 1.00000
  S2 S 0.80257 0.53977 0.05033 1.00000
  S3 S 0.01604 0.45500 0.33943 1.00000
  S4 S 0.72983 0.37710 0.14206 1.00000
  S5 S 0.65562 0.96671 0.80167 1.00000
  S6 S 0.43139 0.10788 0.34357 1.00000
  S7 S 0.29761 0.61087 0.75123 1.00000
  S8 S 0.19776 0.18023 0.61124 1.00000
  S9 S 0.44223 0.74749 0.61697 1.00000
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