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Hf2Fe5B2Mo

Alexandria ALEX

Alex-ID: agm005138439 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2Fe5B2Mo
Alex-ID
agm005138439
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
233.22
ų
Cell a
2.9896
Å
Cell b
8.8324
Å
Cell c
8.8324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Fe5B2Mo
Hf
4.00 · 20.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%
Mo
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4270
eV/atom
Corrected total energy
-181.3526
eV
Raw total energy
-181.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3815
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Hf2Fe5B2Mo

Computed at

2022-07-14 13:10:15.615995

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: agm005138439).

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 agm005138439
data_agm005138439
_cell_length_a     2.98955
_cell_length_b     8.83241
_cell_length_c     8.83241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.21942
_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 0.67499 0.17499 1.00000
  Hf2 Hf 0.00000 0.32501 0.82501 1.00000
  Hf3 Hf 0.00000 0.17499 0.32501 1.00000
  Hf4 Hf 0.00000 0.82501 0.67499 1.00000
  Fe1 Fe 0.50000 0.21964 0.06879 1.00000
  Fe2 Fe 0.50000 0.78036 0.93121 1.00000
  Fe3 Fe 0.50000 0.06879 0.78036 1.00000
  Fe4 Fe 0.50000 0.71964 0.43121 1.00000
  Fe5 Fe 0.50000 0.93121 0.21964 1.00000
  Fe6 Fe 0.50000 0.28036 0.56879 1.00000
  Fe7 Fe 0.50000 0.56879 0.71964 1.00000
  Fe8 Fe 0.50000 0.43121 0.28036 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11896 0.61896 1.00000
  B2 B 0.00000 0.88104 0.38104 1.00000
  B3 B 0.00000 0.61896 0.88104 1.00000
  B4 B 0.00000 0.38104 0.11896 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
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