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GdVB4

Alexandria ALEX

Alex-ID: agm005289368 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
GdVB4
Alex-ID
agm005289368
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
244.32
ų
Cell a
3.4729
Å
Cell b
6.0272
Å
Cell c
11.6720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdVB4
Gd
4.00 · 16.7%
V
4.00 · 16.7%
B
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6778
eV/atom
Corrected total energy
-215.9044
eV
Raw total energy
-215.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.7103
Total magnetisation
27.6194
μB

Additional Information

Prototype ID

ABC4_302_spg55

Decomposition

GdVB4

Computed at

2022-12-12 20:21:45.380056

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: agm005289368).

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 agm005289368
data_agm005289368
_cell_length_a     3.47293
_cell_length_b     6.02723
_cell_length_c     11.67200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.31982
_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 0.62357 0.34842 1.00000
  Gd2 Gd 0.00000 0.37643 0.65158 1.00000
  Gd3 Gd 0.00000 0.12357 0.15158 1.00000
  Gd4 Gd 0.00000 0.87643 0.84842 1.00000
  V1 V 0.00000 0.62647 0.08256 1.00000
  V2 V 0.00000 0.37353 0.91744 1.00000
  V3 V 0.00000 0.12647 0.41744 1.00000
  V4 V 0.00000 0.87353 0.58256 1.00000
  B1 B 0.50000 0.78456 0.18534 1.00000
  B2 B 0.50000 0.21544 0.81466 1.00000
  B3 B 0.50000 0.28456 0.31466 1.00000
  B4 B 0.50000 0.71544 0.68534 1.00000
  B5 B 0.50000 0.86352 0.03278 1.00000
  B6 B 0.50000 0.13648 0.96722 1.00000
  B7 B 0.50000 0.36352 0.46722 1.00000
  B8 B 0.50000 0.63648 0.53278 1.00000
  B9 B 0.50000 0.88585 0.45296 1.00000
  B10 B 0.50000 0.11415 0.54704 1.00000
  B11 B 0.50000 0.38585 0.04704 1.00000
  B12 B 0.50000 0.61415 0.95296 1.00000
  B13 B 0.50000 0.97670 0.30844 1.00000
  B14 B 0.50000 0.02330 0.69156 1.00000
  B15 B 0.50000 0.47670 0.19156 1.00000
  B16 B 0.50000 0.52330 0.80844 1.00000
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