Hf2UP3

Alexandria ALEX

Alex-ID: agm034851592 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Hf2UP3

Alex-ID

agm034851592

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

453.67

Å³

晶胞参数 a

12.4705

晶胞参数 b

11.8904

晶胞参数 c

6.5304

α 角

79.42

β 角

69.60

γ 角

30.98

组成

元素组成（原子分数）

组成信息

化学式

Hf2UP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0189

eV/atom

形成能

-1.2008

eV/atom

校正后总能量

-218.5185

原始总能量

-218.5185

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

23.4408

总磁矩

6.4459

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

HfUP2 HfP

计算时间

2025-04-15 08:01:14

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: agm034851592).

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 agm034851592
data_agm034851592
_cell_length_a     12.47054
_cell_length_b     11.89042
_cell_length_c     6.53043
_cell_angle_alpha  79.41999
_cell_angle_beta   69.59823
_cell_angle_gamma  30.98178
_cell_volume       453.66885
_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 0.99979 0.99979 0.50021 1.00000
  Hf2 Hf 0.41790 0.41790 0.58210 1.00000
  Hf3 Hf 0.83210 0.83210 0.66790 1.00000
  Hf4 Hf 0.25021 0.25021 0.74979 1.00000
  Hf5 Hf 0.74979 0.74979 0.25021 1.00000
  Hf6 Hf 0.66790 0.66790 0.83210 1.00000
  Hf7 Hf 0.58210 0.58210 0.41790 1.00000
  Hf8 Hf 0.50021 0.50021 0.99979 1.00000
  U1 U 0.91681 0.91681 0.08319 1.00000
  U2 U 0.33319 0.33319 0.16681 1.00000
  U3 U 0.16681 0.16681 0.33319 1.00000
  U4 U 0.08319 0.08319 0.91681 1.00000
  P1 P 0.66863 0.16702 0.82312 1.00000
  P2 P 0.16702 0.66863 0.34123 1.00000
  P3 P 0.58137 0.08298 0.42688 1.00000
  P4 P 0.08298 0.58137 0.90877 1.00000
  P5 P 0.50858 0.99142 0.99142 1.00000
  P6 P 0.99142 0.50858 0.50858 1.00000
  P7 P 0.90877 0.42688 0.08298 1.00000
  P8 P 0.42688 0.90877 0.58137 1.00000
  P9 P 0.34123 0.82312 0.16702 1.00000
  P10 P 0.82312 0.34123 0.66863 1.00000
  P11 P 0.74142 0.25858 0.25858 1.00000
  P12 P 0.25858 0.74142 0.74142 1.00000

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