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Fe3HW

Alexandria ALEX

Alex-ID: agm003072437 · Space group: I-4m2 (#119)

Basic Information

Formula
Fe3HW
Alex-ID
agm003072437
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
148.41
ų
Cell a
4.1649
Å
Cell b
4.1649
Å
Cell c
9.0483
Å
α angle
76.69
°
β angle
76.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3HW
H
2.00 · 20.0%
Fe
6.00 · 60.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
1.4291
eV/atom
Formation energy
1.3835
eV/atom
Corrected total energy
-69.3271
eV
Raw total energy
-69.3271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6180
Total magnetisation
4.2703
μB

Additional Information

Prototype ID

ABC3_1159_spg119

Decomposition

FeH Fe2W

Computed at

2016-01-27 13:57:24

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: agm003072437).

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 agm003072437
data_agm003072437
_cell_length_a     4.16486
_cell_length_b     4.16486
_cell_length_c     9.04830
_cell_angle_alpha  76.69433
_cell_angle_beta   76.69433
_cell_angle_gamma  90.00000
_cell_volume       148.40661
_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
  H1 H 0.62977 0.12977 0.74046 1.00000
  H2 H 0.87023 0.37023 0.25954 1.00000
  Fe1 Fe 0.12014 0.87781 0.24439 1.00000
  Fe2 Fe 0.12219 0.87986 0.75561 1.00000
  Fe3 Fe 0.12219 0.36453 0.75561 1.00000
  Fe4 Fe 0.63547 0.87781 0.24439 1.00000
  Fe5 Fe 0.34966 0.34966 0.30069 1.00000
  Fe6 Fe 0.65034 0.65034 0.69931 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.25000 0.75000 0.50000 1.00000
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