HfU2S3

Alexandria ALEX

Alex-ID: agm034774084 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

HfU2S3

Alex-ID

agm034774084

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

459.06

Å³

晶胞参数 a

12.4905

晶胞参数 b

11.9081

晶胞参数 c

6.5641

α 角

79.36

β 角

69.55

γ 角

31.10

组成

元素组成（原子分数）

组成信息

化学式

HfU2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0638

eV/atom

形成能

-1.6856

eV/atom

校正后总能量

-220.1032

原始总能量

-212.1416

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.3014

总磁矩

17.6288

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

US HfS

计算时间

2025-04-14 09:12:15

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: agm034774084).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034774084
data_agm034774084
_cell_length_a     12.49054
_cell_length_b     11.90808
_cell_length_c     6.56412
_cell_angle_alpha  79.35566
_cell_angle_beta   69.54765
_cell_angle_gamma  31.09669
_cell_volume       459.05863
_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
  Hf1 Hf 0.91603 0.91603 0.08397 1.00000
  Hf2 Hf 0.33397 0.33397 0.16603 1.00000
  Hf3 Hf 0.16603 0.16603 0.33397 1.00000
  Hf4 Hf 0.08397 0.08397 0.91603 1.00000
  U1 U 0.99889 0.99889 0.50111 1.00000
  U2 U 0.41823 0.41823 0.58177 1.00000
  U3 U 0.83177 0.83177 0.66823 1.00000
  U4 U 0.25111 0.25111 0.74889 1.00000
  U5 U 0.74889 0.74889 0.25111 1.00000
  U6 U 0.66823 0.66823 0.83177 1.00000
  U7 U 0.58177 0.58177 0.41823 1.00000
  U8 U 0.50111 0.50111 0.99889 1.00000
  S1 S 0.66350 0.16519 0.84917 1.00000
  S2 S 0.16519 0.66350 0.32214 1.00000
  S3 S 0.58650 0.08481 0.40083 1.00000
  S4 S 0.08481 0.58650 0.92786 1.00000
  S5 S 0.48350 0.01650 0.01650 1.00000
  S6 S 0.01650 0.48350 0.48350 1.00000
  S7 S 0.92786 0.40083 0.08481 1.00000
  S8 S 0.40083 0.92786 0.58650 1.00000
  S9 S 0.32214 0.84917 0.16519 1.00000
  S10 S 0.84917 0.32214 0.66350 1.00000
  S11 S 0.76650 0.23350 0.23350 1.00000
  S12 S 0.23350 0.76650 0.76650 1.00000

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