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NaSrAs2Pb

Alexandria ALEX

Alex-ID: agm004992829 · 空间群: C2/m (#12)

基础信息

化学式
NaSrAs2Pb
Alex-ID
agm004992829
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
327.47
ų
晶胞参数 a
4.6423
Å
晶胞参数 b
8.5857
Å
晶胞参数 c
8.8860
Å
α 角
80.55
°
β 角
74.86
°
γ 角
74.31
°

组成

元素组成(原子分数)
组成信息
化学式
NaSrAs2Pb
Na
2.00 · 20.0%
Sr
2.00 · 20.0%
As
4.00 · 40.0%
Pb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1321
eV/atom
形成能
-0.4841
eV/atom
校正后总能量
-36.8731
eV
原始总能量
-36.8731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
5.0479
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1838_spg12

分解产物

Na2Sr3As4 Sr(AsPb)2 NaAs Na3As

计算时间

2022-07-04 15:17:31.898560

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: agm004992829).

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 agm004992829
data_agm004992829
_cell_length_a     4.64233
_cell_length_b     8.58573
_cell_length_c     8.88596
_cell_angle_alpha  80.54789
_cell_angle_beta   74.85770
_cell_angle_gamma  74.31481
_cell_volume       327.47288
_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 0.35537 0.38139 0.90787 1.00000
  Na2 Na 0.64463 0.61861 0.09213 1.00000
  Sr1 Sr 0.77812 0.80395 0.63982 1.00000
  Sr2 Sr 0.22188 0.19605 0.36018 1.00000
  As1 As 0.40932 0.80324 0.37813 1.00000
  As2 As 0.59068 0.19676 0.62187 1.00000
  As3 As 0.81920 0.25282 0.10879 1.00000
  As4 As 0.18080 0.74718 0.89121 1.00000
  Pb1 Pb 0.04327 0.10192 0.81153 1.00000
  Pb2 Pb 0.95673 0.89808 0.18847 1.00000
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