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HEAS Data Platform · Materials Science Database

Gd3Ni7B2

Alexandria ALEX

Alex-ID: agm005287540 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Gd3Ni7B2
Alex-ID
agm005287540
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
325.73
ų
Cell a
5.1183
Å
Cell b
5.1183
Å
Cell c
14.3572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Ni7B2
Gd
6.00 · 25.0%
Ni
14.00 · 58.3%
B
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4716
eV/atom
Corrected total energy
-203.4878
eV
Raw total energy
-203.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4932
Total magnetisation
42.3270
μB

Additional Information

Prototype ID

A2B3C7_29_spg194

Decomposition

Gd3Ni7B2

Computed at

2023-05-09 11:06:13.317600

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: agm005287540).

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 agm005287540
data_agm005287540
_cell_length_a     5.11835
_cell_length_b     5.11835
_cell_length_c     14.35719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       325.73164
_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 0.33333 0.66667 0.96846 1.00000
  Gd2 Gd 0.66667 0.33333 0.03154 1.00000
  Gd3 Gd 0.66667 0.33333 0.46846 1.00000
  Gd4 Gd 0.33333 0.66667 0.53154 1.00000
  Gd5 Gd 0.33333 0.66667 0.75000 1.00000
  Gd6 Gd 0.66667 0.33333 0.25000 1.00000
  Ni1 Ni 0.16540 0.83460 0.34985 1.00000
  Ni2 Ni 0.16540 0.33080 0.34985 1.00000
  Ni3 Ni 0.66920 0.83460 0.34985 1.00000
  Ni4 Ni 0.83460 0.16540 0.65015 1.00000
  Ni5 Ni 0.83460 0.66920 0.65015 1.00000
  Ni6 Ni 0.33080 0.16540 0.65015 1.00000
  Ni7 Ni 0.83460 0.16540 0.84985 1.00000
  Ni8 Ni 0.83460 0.66920 0.84985 1.00000
  Ni9 Ni 0.33080 0.16540 0.84985 1.00000
  Ni10 Ni 0.16540 0.83460 0.15015 1.00000
  Ni11 Ni 0.16540 0.33080 0.15015 1.00000
  Ni12 Ni 0.66920 0.83460 0.15015 1.00000
  Ni13 Ni 0.00000 0.00000 0.50000 1.00000
  Ni14 Ni 0.00000 0.00000 0.00000 1.00000
  B1 B 0.33333 0.66667 0.25000 1.00000
  B2 B 0.66667 0.33333 0.75000 1.00000
  B3 B 0.00000 0.00000 0.25000 1.00000
  B4 B 0.00000 0.00000 0.75000 1.00000
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