Hf2FeCo3(BRu)2

Alexandria ALEX

Alex-ID: agm010828828 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Hf2FeCo3(BRu)2

Alex-ID

agm010828828

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

242.98

Å³

Cell a

3.0719

Cell b

8.7631

Cell c

9.0262

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf2FeCo3(BRu)2

4.00 · 20.0%

2.00 · 10.0%

6.00 · 30.0%

4.00 · 20.0%

Energy & Stability

Energy above hull

0.0035

eV/atom

Formation energy

-0.5378

eV/atom

Corrected total energy

-174.0499

Raw total energy

-174.0499

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0232

DOS at Fermi level

5.2524

Total magnetisation

9.4041

μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

FeCo HfCo3B2 Hf2FeCo(BRu2)2 HfRu

Computed at

2024-04-21 07:41:16.596479

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: agm010828828).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010828828
data_agm010828828
_cell_length_a     3.07188
_cell_length_b     8.76308
_cell_length_c     9.02623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.97798
_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 0.32386 0.32443 1.00000
  Hf2 Hf 0.50000 0.67614 0.67557 1.00000
  Hf3 Hf 0.50000 0.82386 0.17557 1.00000
  Hf4 Hf 0.50000 0.17614 0.82443 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.71833 0.93543 1.00000
  Co2 Co 0.00000 0.28167 0.06457 1.00000
  Co3 Co 0.00000 0.78167 0.43543 1.00000
  Co4 Co 0.00000 0.21833 0.56457 1.00000
  Co5 Co 0.00000 0.50000 0.50000 1.00000
  Co6 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.87671 0.88917 1.00000
  B2 B 0.50000 0.12329 0.11083 1.00000
  B3 B 0.50000 0.37671 0.61083 1.00000
  B4 B 0.50000 0.62329 0.38917 1.00000
  Ru1 Ru 0.00000 0.43269 0.77939 1.00000
  Ru2 Ru 0.00000 0.56731 0.22061 1.00000
  Ru3 Ru 0.00000 0.93269 0.72061 1.00000
  Ru4 Ru 0.00000 0.06731 0.27939 1.00000

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