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BaGd9Dy2

Alexandria ALEX

Alex-ID: agm101720951 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
BaGd9Dy2
Alex-ID
agm101720951
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
413.52
ų
Cell a
11.5096
Å
Cell b
11.5096
Å
Cell c
3.6044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGd9Dy2
Ba
1.00 · 8.3%
Gd
9.00 · 75.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-137.0929
eV
Raw total energy
-137.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
20.9488
Total magnetisation
52.8616
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Gd5Dy Ba Dy

Computed at

2025-05-18 11:37:27

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: agm101720951).

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 agm101720951
data_agm101720951
_cell_length_a     11.50955
_cell_length_b     11.50955
_cell_length_c     3.60436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99444
_cell_volume       413.52304
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Gd1 Gd 0.18338 0.81662 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.50000 0.00000 1.00000
  Gd4 Gd 0.18247 0.36655 0.50000 1.00000
  Gd5 Gd 0.81662 0.18338 0.50000 1.00000
  Gd6 Gd 0.36655 0.18247 0.50000 1.00000
  Gd7 Gd 0.81753 0.63345 0.50000 1.00000
  Gd8 Gd 0.50000 0.00000 0.00000 1.00000
  Gd9 Gd 0.63345 0.81753 0.50000 1.00000
  Dy1 Dy 0.33342 0.66658 0.00000 1.00000
  Dy2 Dy 0.66658 0.33342 0.00000 1.00000
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