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Hf5As3

Alexandria ALEX

Alex-ID: agm005259724 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Hf5As3
Alex-ID
agm005259724
Elements
2
Sites
64
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,238.24
ų
Cell a
3.6238
Å
Cell b
12.3867
Å
Cell c
27.5856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5As3
Hf
40.00 · 62.5%
As
24.00 · 37.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.8748
eV/atom
Corrected total energy
-565.7150
eV
Raw total energy
-565.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
41.6781
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5_75_spg62

Decomposition

Hf7As4 Hf3As2

Computed at

2024-10-03 22:48:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259724).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005259724
data_agm005259724
_cell_length_a     3.62383
_cell_length_b     12.38671
_cell_length_c     27.58558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1238.24450
_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 0.25000 0.88621 0.72758 1.00000
  Hf2 Hf 0.25000 0.61379 0.22758 1.00000
  Hf3 Hf 0.75000 0.11379 0.27242 1.00000
  Hf4 Hf 0.75000 0.38621 0.77242 1.00000
  Hf5 Hf 0.25000 0.54467 0.82383 1.00000
  Hf6 Hf 0.25000 0.95533 0.32383 1.00000
  Hf7 Hf 0.75000 0.45533 0.17617 1.00000
  Hf8 Hf 0.75000 0.04467 0.67617 1.00000
  Hf9 Hf 0.25000 0.92937 0.60141 1.00000
  Hf10 Hf 0.25000 0.57063 0.10141 1.00000
  Hf11 Hf 0.75000 0.07063 0.39859 1.00000
  Hf12 Hf 0.75000 0.42937 0.89859 1.00000
  Hf13 Hf 0.25000 0.21243 0.62285 1.00000
  Hf14 Hf 0.25000 0.28757 0.12285 1.00000
  Hf15 Hf 0.75000 0.78757 0.37715 1.00000
  Hf16 Hf 0.75000 0.71243 0.87715 1.00000
  Hf17 Hf 0.25000 0.65573 0.63839 1.00000
  Hf18 Hf 0.25000 0.84427 0.13839 1.00000
  Hf19 Hf 0.75000 0.34427 0.36161 1.00000
  Hf20 Hf 0.75000 0.15573 0.86161 1.00000
  Hf21 Hf 0.25000 0.16657 0.76046 1.00000
  Hf22 Hf 0.25000 0.33343 0.26046 1.00000
  Hf23 Hf 0.75000 0.83343 0.23954 1.00000
  Hf24 Hf 0.75000 0.66657 0.73954 1.00000
  Hf25 Hf 0.25000 0.94918 0.84952 1.00000
  Hf26 Hf 0.25000 0.55082 0.34952 1.00000
  Hf27 Hf 0.75000 0.05082 0.15048 1.00000
  Hf28 Hf 0.75000 0.44918 0.65048 1.00000
  Hf29 Hf 0.25000 0.80366 0.95573 1.00000
  Hf30 Hf 0.25000 0.69634 0.45573 1.00000
  Hf31 Hf 0.75000 0.19634 0.04427 1.00000
  Hf32 Hf 0.75000 0.30366 0.54427 1.00000
  Hf33 Hf 0.25000 0.08511 0.96721 1.00000
  Hf34 Hf 0.25000 0.41489 0.46721 1.00000
  Hf35 Hf 0.75000 0.91489 0.03279 1.00000
  Hf36 Hf 0.75000 0.58511 0.53279 1.00000
  Hf37 Hf 0.25000 0.38896 0.99747 1.00000
  Hf38 Hf 0.25000 0.11104 0.49747 1.00000
  Hf39 Hf 0.75000 0.61104 0.00253 1.00000
  Hf40 Hf 0.75000 0.88896 0.50253 1.00000
  As1 As 0.25000 0.75108 0.54937 1.00000
  As2 As 0.25000 0.74892 0.04937 1.00000
  As3 As 0.75000 0.24892 0.45063 1.00000
  As4 As 0.75000 0.25108 0.95063 1.00000
  As5 As 0.25000 0.44931 0.57628 1.00000
  As6 As 0.25000 0.05069 0.07628 1.00000
  As7 As 0.75000 0.55069 0.42372 1.00000
  As8 As 0.75000 0.94931 0.92372 1.00000
  As9 As 0.25000 0.50930 0.72047 1.00000
  As10 As 0.25000 0.99070 0.22047 1.00000
  As11 As 0.75000 0.49070 0.27953 1.00000
  As12 As 0.75000 0.00930 0.77953 1.00000
  As13 As 0.25000 0.75718 0.80362 1.00000
  As14 As 0.25000 0.74282 0.30362 1.00000
  As15 As 0.75000 0.24282 0.19638 1.00000
  As16 As 0.75000 0.25718 0.69638 1.00000
  As17 As 0.25000 0.31651 0.83926 1.00000
  As18 As 0.25000 0.18349 0.33926 1.00000
  As19 As 0.75000 0.68349 0.16074 1.00000
  As20 As 0.75000 0.81651 0.66074 1.00000
  As21 As 0.25000 0.58127 0.92812 1.00000
  As22 As 0.25000 0.91873 0.42812 1.00000
  As23 As 0.75000 0.41873 0.07188 1.00000
  As24 As 0.75000 0.08127 0.57188 1.00000
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