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Hf3Co2H7

Alexandria ALEX

Alex-ID: agm006377409 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf3Co2H7
Alex-ID
agm006377409
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.18
ų
Cell a
3.2814
Å
Cell b
3.2814
Å
Cell c
9.4033
Å
α angle
80.05
°
β angle
80.05
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co2H7
Hf
3.00 · 25.0%
Co
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.3546
eV/atom
Corrected total energy
-71.0412
eV
Raw total energy
-71.0412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6855
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

HfCo2 HfH2 HfCoH3

Computed at

2024-02-24 16:20:48

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: agm006377409).

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 agm006377409
data_agm006377409
_cell_length_a     3.28138
_cell_length_b     3.28138
_cell_length_c     9.40330
_cell_angle_alpha  80.05484
_cell_angle_beta   80.05484
_cell_angle_gamma  90.11617
_cell_volume       98.17656
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.31096 0.31096 0.88113 1.00000
  Hf3 Hf 0.68904 0.68904 0.11887 1.00000
  Co1 Co 0.09528 0.09528 0.30631 1.00000
  Co2 Co 0.90472 0.90472 0.69369 1.00000
  H1 H 0.58895 0.08893 0.31877 1.00000
  H2 H 0.18706 0.18706 0.12311 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.41105 0.91107 0.68123 1.00000
  H5 H 0.91107 0.41105 0.68123 1.00000
  H6 H 0.08893 0.58895 0.31877 1.00000
  H7 H 0.81294 0.81294 0.87689 1.00000
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