Navigation

HEAS Data Platform · Materials Science Database

HfPa2CoS5

Alexandria ALEX

Alex-ID: agm005159799 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HfPa2CoS5
Alex-ID
agm005159799
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
330.00
ų
Cell a
3.6547
Å
Cell b
8.0941
Å
Cell c
11.4513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPa2CoS5
Hf
2.00 · 11.1%
Pa
4.00 · 22.2%
Co
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.8145
eV/atom
Corrected total energy
-146.0852
eV
Raw total energy
-139.4506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
14.2526
Total magnetisation
0.0438
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Hf4PaS8 PaS2 Pa2S3 Co

Computed at

2023-01-19 13:53:33.914869

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: agm005159799).

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 agm005159799
data_agm005159799
_cell_length_a     3.65467
_cell_length_b     8.09413
_cell_length_c     11.45135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04761
_cell_volume       330.00152
_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 0.82484 0.64969 0.51849 1.00000
  Hf2 Hf 0.17516 0.35031 0.01849 1.00000
  Pa1 Pa 0.89226 0.78453 0.84835 1.00000
  Pa2 Pa 0.11837 0.23674 0.70233 1.00000
  Pa3 Pa 0.10774 0.21547 0.34835 1.00000
  Pa4 Pa 0.88163 0.76326 0.20233 1.00000
  Co1 Co 0.55922 0.11843 0.91851 1.00000
  Co2 Co 0.44078 0.88157 0.41851 1.00000
  S1 S 0.34146 0.68292 0.02173 1.00000
  S2 S 0.69212 0.38423 0.86338 1.00000
  S3 S 0.49625 0.99251 0.75159 1.00000
  S4 S 0.30526 0.61053 0.68105 1.00000
  S5 S 0.98413 0.96827 0.51853 1.00000
  S6 S 0.65854 0.31708 0.52173 1.00000
  S7 S 0.30788 0.61577 0.36338 1.00000
  S8 S 0.50375 0.00749 0.25159 1.00000
  S9 S 0.69474 0.38947 0.18105 1.00000
  S10 S 0.01587 0.03173 0.01853 1.00000
Get direct link