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GdB4Mo

Alexandria ALEX

Alex-ID: agm005227047 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
GdB4Mo
Alex-ID
agm005227047
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
258.61
ų
Cell a
3.6459
Å
Cell b
6.0567
Å
Cell c
11.7113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdB4Mo
Gd
4.00 · 16.7%
B
16.00 · 66.7%
Mo
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6051
eV/atom
Corrected total energy
-221.0092
eV
Raw total energy
-221.0092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1083
eV
DOS at Fermi level
1.0424
Total magnetisation
27.8856
μB

Additional Information

Prototype ID

ABC4_302_spg55

Decomposition

GdB4Mo

Computed at

2023-05-09 10:50:55.957373

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: agm005227047).

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 agm005227047
data_agm005227047
_cell_length_a     3.64590
_cell_length_b     6.05673
_cell_length_c     11.71126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.61091
_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 0.62633 0.34989 1.00000
  Gd2 Gd 0.00000 0.37367 0.65011 1.00000
  Gd3 Gd 0.00000 0.12633 0.15011 1.00000
  Gd4 Gd 0.00000 0.87367 0.84989 1.00000
  B1 B 0.50000 0.78532 0.18580 1.00000
  B2 B 0.50000 0.21468 0.81420 1.00000
  B3 B 0.50000 0.28532 0.31420 1.00000
  B4 B 0.50000 0.71468 0.68580 1.00000
  B5 B 0.50000 0.86567 0.03217 1.00000
  B6 B 0.50000 0.13433 0.96783 1.00000
  B7 B 0.50000 0.36567 0.46783 1.00000
  B8 B 0.50000 0.63433 0.53217 1.00000
  B9 B 0.50000 0.88617 0.45288 1.00000
  B10 B 0.50000 0.11383 0.54712 1.00000
  B11 B 0.50000 0.38617 0.04712 1.00000
  B12 B 0.50000 0.61383 0.95288 1.00000
  B13 B 0.50000 0.97567 0.30721 1.00000
  B14 B 0.50000 0.02433 0.69279 1.00000
  B15 B 0.50000 0.47567 0.19279 1.00000
  B16 B 0.50000 0.52433 0.80721 1.00000
  Mo1 Mo 0.00000 0.62906 0.08345 1.00000
  Mo2 Mo 0.00000 0.37094 0.91655 1.00000
  Mo3 Mo 0.00000 0.12906 0.41655 1.00000
  Mo4 Mo 0.00000 0.87094 0.58345 1.00000
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