导航

HEAS Data Platform · 材料科学计算数据库

Nd2Zr2S7

Alexandria ALEX

Alex-ID: agm003320587 · 空间群: Imm2 (#44)

基础信息

化学式
Nd2Zr2S7
Alex-ID
agm003320587
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
230.80
ų
晶胞参数 a
3.8803
Å
晶胞参数 b
8.3838
Å
晶胞参数 c
8.3838
Å
α 角
61.49
°
β 角
76.62
°
γ 角
76.62
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Zr2S7
Nd
2.00 · 18.2%
Zr
2.00 · 18.2%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1010
eV/atom
形成能
-2.1119
eV/atom
校正后总能量
-78.7636
eV
原始总能量
-74.1194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1632
eV
费米能级态密度
0.3597
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_82_spg44

分解产物

ZrS2 Nd2ZrS5

计算时间

2022-01-22 13:56:51.259667

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: agm003320587).

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 agm003320587
data_agm003320587
_cell_length_a     3.88031
_cell_length_b     8.38382
_cell_length_c     8.38382
_cell_angle_alpha  61.48525
_cell_angle_beta   76.61952
_cell_angle_gamma  76.61952
_cell_volume       230.80484
_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 0.72827 0.85347 0.68999 1.00000
  Nd2 Nd 0.27173 0.31001 0.14653 1.00000
  Zr1 Zr 0.00000 0.78474 0.21526 1.00000
  Zr2 Zr 0.50000 0.34904 0.65096 1.00000
  S1 S 0.82155 0.05228 0.30462 1.00000
  S2 S 0.87552 0.41968 0.82927 1.00000
  S3 S 0.50000 0.00480 0.99520 1.00000
  S4 S 0.60244 0.50444 0.29068 1.00000
  S5 S 0.39756 0.70932 0.49556 1.00000
  S6 S 0.17845 0.69538 0.94772 1.00000
  S7 S 0.12448 0.17073 0.58032 1.00000
获取直接链接