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Gd(FeB3)2

Alexandria ALEX

Alex-ID: agm002201032 · Space group: Immm (#71)

Basic Information

Formula
Gd(FeB3)2
Alex-ID
agm002201032
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
79.97
ų
Cell a
3.1467
Å
Cell b
5.3775
Å
Cell c
5.3775
Å
α angle
70.25
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(FeB3)2
B
6.00 · 66.7%
Gd
1.00 · 11.1%
Fe
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5243
eV/atom
Corrected total energy
-75.7894
eV
Raw total energy
-75.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
3.5676
Total magnetisation
6.7982
μB

Additional Information

Prototype ID

AB2C6_96_spg71

Decomposition

Gd(FeB3)2

Computed at

2023-03-24 08:03:54.434019

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: agm002201032).

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 agm002201032
data_agm002201032
_cell_length_a     3.14670
_cell_length_b     5.37754
_cell_length_c     5.37754
_cell_angle_alpha  70.24856
_cell_angle_beta   72.98530
_cell_angle_gamma  72.98530
_cell_volume       79.97405
_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
  B1 B 0.69657 0.06720 0.53965 1.00000
  B2 B 0.30342 0.93278 0.46041 1.00000
  B3 B 0.30342 0.46041 0.93278 1.00000
  B4 B 0.50002 0.64143 0.35853 1.00000
  B5 B 0.50002 0.35853 0.64143 1.00000
  B6 B 0.69657 0.53965 0.06720 1.00000
  Gd1 Gd 0.99997 0.00003 0.00003 1.00000
  Fe1 Fe 0.84506 0.65505 0.65505 1.00000
  Fe2 Fe 0.15496 0.34492 0.34492 1.00000
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