Hf3(FeP)4

Alexandria ALEX

Alex-ID: agm005702775 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Hf3(FeP)4

Alex-ID

agm005702775

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

145.74

Å³

晶胞参数 a

3.6672

晶胞参数 b

6.5090

晶胞参数 c

7.1578

α 角

117.04

β 角

104.84

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf3(FeP)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0344

eV/atom

形成能

-0.9404

eV/atom

校正后总能量

-95.6948

原始总能量

-95.6948

电子结构

间接带隙

0.0000

直接带隙

0.0419

费米能级态密度

8.5789

总磁矩

0.0008

μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

HfFeP Hf5Fe19P12 HfP

计算时间

2023-06-29 21:45:59.109235

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: agm005702775).

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

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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 agm005702775
data_agm005702775
_cell_length_a     3.66716
_cell_length_b     6.50903
_cell_length_c     7.15778
_cell_angle_alpha  117.04449
_cell_angle_beta   104.84271
_cell_angle_gamma  90.00000
_cell_volume       145.74168
_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 0.12258 0.12258 0.24515 1.00000
  Hf2 Hf 0.87742 0.87742 0.75485 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.32459 0.12595 0.64918 1.00000
  Fe2 Fe 0.67541 0.47676 0.35082 1.00000
  Fe3 Fe 0.67541 0.87405 0.35082 1.00000
  Fe4 Fe 0.32459 0.52324 0.64918 1.00000
  P1 P 0.21910 0.71910 0.43820 1.00000
  P2 P 0.78090 0.28090 0.56180 1.00000
  P3 P 0.50000 0.79164 1.00000 1.00000
  P4 P 0.50000 0.20836 0.00000 1.00000

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