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Hf12Sc4Mn

Alexandria ALEX

Alex-ID: agm099414446 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf12Sc4Mn
Alex-ID
agm099414446
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
382.55
ų
Cell a
9.0826
Å
Cell b
9.0826
Å
Cell c
4.6373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12Sc4Mn
Hf
12.00 · 70.6%
Sc
4.00 · 23.5%
Mn
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
0.1357
eV/atom
Corrected total energy
-151.6292
eV
Raw total energy
-151.6292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.2139
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Hf2Sc Hf5Sc HfMn2

Computed at

2025-04-21 07:09:55

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: agm099414446).

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 agm099414446
data_agm099414446
_cell_length_a     9.08260
_cell_length_b     9.08260
_cell_length_c     4.63731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.54873
_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 0.22548 0.50000 1.00000
  Hf2 Hf 0.00000 0.24516 0.50000 1.00000
  Hf3 Hf 0.50000 0.77452 0.50000 1.00000
  Hf4 Hf 0.00000 0.75484 0.50000 1.00000
  Hf5 Hf 0.22548 0.50000 0.50000 1.00000
  Hf6 Hf 0.77452 0.50000 0.50000 1.00000
  Hf7 Hf 0.24516 0.00000 0.50000 1.00000
  Hf8 Hf 0.75484 0.00000 0.50000 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.00000 0.50000 0.00000 1.00000
  Hf11 Hf 0.50000 0.00000 0.00000 1.00000
  Hf12 Hf 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.25055 0.25055 0.00000 1.00000
  Sc2 Sc 0.74945 0.25055 0.00000 1.00000
  Sc3 Sc 0.25055 0.74945 0.00000 1.00000
  Sc4 Sc 0.74945 0.74945 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
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