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GdCoSb

Alexandria ALEX

Alex-ID: agm002206901 · Space group: Pnma (#62)

Basic Information

Formula
GdCoSb
Alex-ID
agm002206901
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
244.29
ų
Cell a
4.4614
Å
Cell b
7.2201
Å
Cell c
7.5840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCoSb
Sb
4.00 · 33.3%
Gd
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.6643
eV/atom
Corrected total energy
-109.2802
eV
Raw total energy
-109.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.2852
Total magnetisation
-27.1097
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

Co GdSb

Computed at

2018-12-29 02:04:11

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: agm002206901).

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 agm002206901
data_agm002206901
_cell_length_a     4.46138
_cell_length_b     7.22007
_cell_length_c     7.58403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.29285
_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
  Sb1 Sb 0.75000 0.69141 0.59108 1.00000
  Sb2 Sb 0.25000 0.30859 0.40892 1.00000
  Sb3 Sb 0.75000 0.19141 0.90892 1.00000
  Sb4 Sb 0.25000 0.80859 0.09108 1.00000
  Gd1 Gd 0.25000 0.48431 0.79987 1.00000
  Gd2 Gd 0.75000 0.51569 0.20013 1.00000
  Gd3 Gd 0.25000 0.98431 0.70013 1.00000
  Gd4 Gd 0.75000 0.01569 0.29987 1.00000
  Co1 Co 0.25000 0.68617 0.41744 1.00000
  Co2 Co 0.75000 0.31383 0.58256 1.00000
  Co3 Co 0.25000 0.18617 0.08256 1.00000
  Co4 Co 0.75000 0.81383 0.91744 1.00000
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