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Nd2UNiS5

Alexandria ALEX

Alex-ID: agm005158637 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Nd2UNiS5
Alex-ID
agm005158637
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
378.54
ų
晶胞参数 a
3.8378
Å
晶胞参数 b
8.4358
Å
晶胞参数 c
12.0070
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.15
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2UNiS5
Nd
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0525
eV/atom
形成能
-1.9522
eV/atom
校正后总能量
-129.6474
eV
原始总能量
-123.0128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
13.5178
总磁矩
3.4449
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

UNiS2 Nd2S3

计算时间

2023-01-19 13:53:05.883320

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: agm005158637).

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 agm005158637
data_agm005158637
_cell_length_a     3.83784
_cell_length_b     8.43577
_cell_length_c     12.00700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.14841
_cell_volume       378.53740
_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 0.88625 0.77250 0.84813 1.00000
  Nd2 Nd 0.11570 0.23141 0.69569 1.00000
  Nd3 Nd 0.11375 0.22750 0.34813 1.00000
  Nd4 Nd 0.88430 0.76859 0.19569 1.00000
  U1 U 0.82337 0.64674 0.52627 1.00000
  U2 U 0.17663 0.35326 0.02627 1.00000
  Ni1 Ni 0.55478 0.10956 0.91917 1.00000
  Ni2 Ni 0.44522 0.89044 0.41917 1.00000
  S1 S 0.34242 0.68484 0.02134 1.00000
  S2 S 0.68595 0.37190 0.86536 1.00000
  S3 S 0.49485 0.98970 0.75122 1.00000
  S4 S 0.30247 0.60493 0.68767 1.00000
  S5 S 0.98126 0.96252 0.50910 1.00000
  S6 S 0.65758 0.31516 0.52134 1.00000
  S7 S 0.31405 0.62810 0.36536 1.00000
  S8 S 0.50515 0.01030 0.25122 1.00000
  S9 S 0.69753 0.39507 0.18767 1.00000
  S10 S 0.01874 0.03748 0.00910 1.00000
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