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HfMnRe

Alexandria ALEX

Alex-ID: agm003602016 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfMnRe
Alex-ID
agm003602016
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.63
ų
Cell a
5.1278
Å
Cell b
5.1311
Å
Cell c
5.1311
Å
α angle
60.18
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMnRe
Hf
2.00 · 33.3%
Mn
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.3465
eV/atom
Corrected total energy
-65.2211
eV
Raw total energy
-65.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.5474
Total magnetisation
2.8499
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Hf2MnRe3 Hf2Mn3Re

Computed at

2022-03-07 20:42:53.028670

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: agm003602016).

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 agm003602016
data_agm003602016
_cell_length_a     5.12781
_cell_length_b     5.13115
_cell_length_c     5.13115
_cell_angle_alpha  60.18335
_cell_angle_beta   60.02150
_cell_angle_gamma  60.02150
_cell_volume       95.62813
_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 0.87455 0.37545 0.37545 1.00000
  Hf2 Hf 0.12545 0.62455 0.62455 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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