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HfMn3(Co2Sn)4

Alexandria ALEX

Alex-ID: agm045957540 · Space group: R-3m (#166)

Basic Information

Formula
HfMn3(Co2Sn)4
Alex-ID
agm045957540
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.83
ų
Cell a
14.2542
Å
Cell b
14.2542
Å
Cell c
14.2542
Å
α angle
17.27
°
β angle
17.27
°
γ angle
17.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn3(Co2Sn)4
Hf
1.00 · 6.3%
Mn
3.00 · 18.8%
Co
8.00 · 50.0%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.1539
eV/atom
Corrected total energy
-112.9259
eV
Raw total energy
-112.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.8389
Total magnetisation
17.1756
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

HfCo2Sn MnCo2Sn

Computed at

2024-11-15 22:30:05.888424

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: agm045957540).

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 agm045957540
data_agm045957540
_cell_length_a     14.25421
_cell_length_b     14.25421
_cell_length_c     14.25421
_cell_angle_alpha  17.27386
_cell_angle_beta   17.27386
_cell_angle_gamma  17.27386
_cell_volume       222.82892
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75138 0.75138 0.75138 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24862 0.24862 0.24862 1.00000
  Co1 Co 0.18732 0.18732 0.18732 1.00000
  Co2 Co 0.93603 0.93603 0.93603 1.00000
  Co3 Co 0.68822 0.68822 0.68822 1.00000
  Co4 Co 0.43872 0.43872 0.43872 1.00000
  Co5 Co 0.56128 0.56128 0.56128 1.00000
  Co6 Co 0.31178 0.31178 0.31178 1.00000
  Co7 Co 0.06397 0.06397 0.06397 1.00000
  Co8 Co 0.81268 0.81268 0.81268 1.00000
  Sn1 Sn 0.87411 0.87411 0.87411 1.00000
  Sn2 Sn 0.62239 0.62239 0.62239 1.00000
  Sn3 Sn 0.37761 0.37761 0.37761 1.00000
  Sn4 Sn 0.12589 0.12589 0.12589 1.00000
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