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HfMnGe3

Alexandria ALEX

Alex-ID: agm017014082 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
HfMnGe3
Alex-ID
agm017014082
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
333.12
ų
Cell a
5.3806
Å
Cell b
5.3859
Å
Cell c
11.4950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMnGe3
Hf
4.00 · 20.0%
Mn
4.00 · 20.0%
Ge
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.3242
eV/atom
Corrected total energy
-138.3838
eV
Raw total energy
-138.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
9.0836
Total magnetisation
7.4129
μB

Additional Information

Prototype ID

ABC3_5010_spg13

Decomposition

HfMnGe2 Ge

Computed at

2025-01-22 20:22:35

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: agm017014082).

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 agm017014082
data_agm017014082
_cell_length_a     5.38058
_cell_length_b     5.38594
_cell_length_c     11.49500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.11895
_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 0.25422 0.68906 1.00000
  Hf2 Hf 0.75000 0.24574 0.31161 1.00000
  Hf3 Hf 0.25000 0.75426 0.31161 1.00000
  Hf4 Hf 0.75000 0.74578 0.68906 1.00000
  Mn1 Mn 0.00000 0.00000 0.10204 1.00000
  Mn2 Mn 0.50000 0.50000 0.89866 1.00000
  Mn3 Mn 0.00000 0.50000 0.89866 1.00000
  Mn4 Mn 0.50000 0.00000 0.10204 1.00000
  Ge1 Ge 0.50000 0.00000 0.49951 1.00000
  Ge2 Ge 0.00000 0.50000 0.50113 1.00000
  Ge3 Ge 0.50000 0.50000 0.50113 1.00000
  Ge4 Ge 0.00000 0.00000 0.49951 1.00000
  Ge5 Ge 0.75000 0.87803 0.93106 1.00000
  Ge6 Ge 0.25000 0.62202 0.06965 1.00000
  Ge7 Ge 0.75000 0.37798 0.06965 1.00000
  Ge8 Ge 0.25000 0.12197 0.93106 1.00000
  Ge9 Ge 0.75000 0.23504 0.76568 1.00000
  Ge10 Ge 0.25000 0.26502 0.23497 1.00000
  Ge11 Ge 0.75000 0.73498 0.23497 1.00000
  Ge12 Ge 0.25000 0.76496 0.76568 1.00000
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