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Nd4In2S5O4

Alexandria ALEX

Alex-ID: agm009601475 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Nd4In2S5O4
Alex-ID
agm009601475
元素数
4
位点数
15
空间群
Cm (#8)
晶系
monoclinic
体积
327.19
ų
晶胞参数 a
10.3554
Å
晶胞参数 b
10.3554
Å
晶胞参数 c
8.1651
Å
α 角
78.71
°
β 角
78.71
°
γ 角
22.42
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4In2S5O4
Nd
4.00 · 26.7%
In
2.00 · 13.3%
S
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-2.5628
eV/atom
校正后总能量
-103.5415
eV
原始总能量
-97.4150
eV

电子结构

间接带隙
1.7776
eV
直接带隙
1.7776
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C4D5_1_spg1

分解产物

Nd2SO2 In2S3

计算时间

2024-05-15 04:11:10.999300

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: agm009601475).

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 agm009601475
data_agm009601475
_cell_length_a     10.35537
_cell_length_b     10.35537
_cell_length_c     8.16509
_cell_angle_alpha  78.70854
_cell_angle_beta   78.70854
_cell_angle_gamma  22.41769
_cell_volume       327.18517
_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
  Nd1 Nd 0.16469 0.16469 0.40149 1.00000
  Nd2 Nd 0.16888 0.16888 0.89834 1.00000
  Nd3 Nd 0.78771 0.78771 0.58741 1.00000
  Nd4 Nd 0.78693 0.78693 0.09268 1.00000
  In1 In 0.47961 0.47961 0.70512 1.00000
  In2 In 0.47945 0.47945 0.28427 1.00000
  S1 S 0.36191 0.36191 0.29241 1.00000
  S2 S 0.36262 0.36262 0.81511 1.00000
  S3 S 0.59649 0.59649 0.70809 1.00000
  S4 S 0.59585 0.59585 0.16048 1.00000
  S5 S 0.99833 0.99833 0.48439 1.00000
  O1 O 0.72589 0.72589 0.37161 1.00000
  O2 O 0.73081 0.73081 0.86720 1.00000
  O3 O 0.22838 0.22838 0.61677 1.00000
  O4 O 0.22700 0.22700 0.12263 1.00000
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