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Gd(FeB)4

Alexandria ALEX

Alex-ID: agm078753115 · Space group: P4_2/n (#86)

Basic Information

Formula
Gd(FeB)4
Alex-ID
agm078753115
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
185.44
ų
Cell a
6.9718
Å
Cell b
6.9718
Å
Cell c
3.8151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(FeB)4
Gd
2.00 · 11.1%
Fe
8.00 · 44.4%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4722
eV/atom
Corrected total energy
-157.7828
eV
Raw total energy
-157.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2429
Total magnetisation
12.2324
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

GdFeB4 Gd(FeB)2 Fe2B

Computed at

2025-01-08 23:51:56

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: agm078753115).

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 agm078753115
data_agm078753115
_cell_length_a     6.97183
_cell_length_b     6.97183
_cell_length_c     3.81512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.43932
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.63170 0.11449 0.39118 1.00000
  Fe2 Fe 0.61449 0.86830 0.89118 1.00000
  Fe3 Fe 0.36830 0.88551 0.39118 1.00000
  Fe4 Fe 0.38551 0.13170 0.89118 1.00000
  Fe5 Fe 0.86830 0.38551 0.10882 1.00000
  Fe6 Fe 0.88551 0.63170 0.60882 1.00000
  Fe7 Fe 0.13170 0.61449 0.10882 1.00000
  Fe8 Fe 0.11449 0.36830 0.60882 1.00000
  B1 B 0.29995 0.16631 0.39354 1.00000
  B2 B 0.66631 0.20005 0.89354 1.00000
  B3 B 0.70005 0.83369 0.39354 1.00000
  B4 B 0.33369 0.79995 0.89354 1.00000
  B5 B 0.20005 0.33369 0.10646 1.00000
  B6 B 0.83369 0.29995 0.60646 1.00000
  B7 B 0.79995 0.66631 0.10646 1.00000
  B8 B 0.16631 0.70005 0.60646 1.00000
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