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GdZr2Sc9

Alexandria ALEX

Alex-ID: agm101486271 · Space group: P6/mmm (#191)

Basic Information

Formula
GdZr2Sc9
Alex-ID
agm101486271
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
299.44
ų
Cell a
10.3195
Å
Cell b
10.3195
Å
Cell c
3.2475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdZr2Sc9
Gd
1.00 · 8.3%
Zr
2.00 · 16.7%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-88.0018
eV
Raw total energy
-88.0018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.1241
Total magnetisation
7.2227
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

ZrSc2 Gd Sc

Computed at

2025-05-21 06:06:35

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: agm101486271).

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 agm101486271
data_agm101486271
_cell_length_a     10.31950
_cell_length_b     10.31950
_cell_length_c     3.24750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02091
_cell_volume       299.43760
_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 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.83338 0.16662 0.00000 1.00000
  Zr2 Zr 0.16662 0.83338 0.00000 1.00000
  Sc1 Sc 0.68110 0.31890 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.68098 0.86201 0.50000 1.00000
  Sc5 Sc 0.31890 0.68110 0.50000 1.00000
  Sc6 Sc 0.86201 0.68098 0.50000 1.00000
  Sc7 Sc 0.31902 0.13799 0.50000 1.00000
  Sc8 Sc 0.00000 0.50000 0.00000 1.00000
  Sc9 Sc 0.13799 0.31902 0.50000 1.00000
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