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Y2UNiS5

Alexandria ALEX

Alex-ID: agm005152397 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y2UNiS5
Alex-ID
agm005152397
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
360.24
ų
晶胞参数 a
3.7402
Å
晶胞参数 b
8.4394
Å
晶胞参数 c
11.7036
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.80
°

组成

元素组成(原子分数)
组成信息
化学式
Y2UNiS5
Y
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
0.1037
eV/atom
形成能
-1.9172
eV/atom
校正后总能量
-135.7802
eV
原始总能量
-129.1457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
12.9157
总磁矩
3.7430
μB

其他信息

原型 ID

ABC2D5_248_spg36

分解产物

Y2S3 UNiS2

计算时间

2023-01-19 13:53:27.942965

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: agm005152397).

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 agm005152397
data_agm005152397
_cell_length_a     3.74023
_cell_length_b     8.43937
_cell_length_c     11.70364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.80268
_cell_volume       360.24326
_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
  Y1 Y 0.89536 0.79072 0.85046 1.00000
  Y2 Y 0.11542 0.23084 0.69322 1.00000
  Y3 Y 0.10464 0.20928 0.35046 1.00000
  Y4 Y 0.88458 0.76916 0.19322 1.00000
  U1 U 0.82473 0.64946 0.52770 1.00000
  U2 U 0.17527 0.35054 0.02770 1.00000
  Ni1 Ni 0.55167 0.10334 0.91892 1.00000
  Ni2 Ni 0.44833 0.89666 0.41892 1.00000
  S1 S 0.34212 0.68424 0.01940 1.00000
  S2 S 0.68045 0.36090 0.85890 1.00000
  S3 S 0.49553 0.99106 0.74600 1.00000
  S4 S 0.30306 0.60613 0.69588 1.00000
  S5 S 0.98391 0.96782 0.51348 1.00000
  S6 S 0.65788 0.31576 0.51940 1.00000
  S7 S 0.31955 0.63910 0.35890 1.00000
  S8 S 0.50447 0.00894 0.24600 1.00000
  S9 S 0.69694 0.39387 0.19588 1.00000
  S10 S 0.01609 0.03218 0.01348 1.00000
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