Navigation

HEAS Data Platform · Materials Science Database

TbY3Ga2

Alexandria ALEX

Alex-ID: agm005606865 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbY3Ga2
Alex-ID
agm005606865
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
312.03
ų
Cell a
4.9584
Å
Cell b
6.6135
Å
Cell c
9.5155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Ga2
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.4438
eV/atom
Corrected total energy
-65.4854
eV
Raw total energy
-65.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8135
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Y3Ga2 Tb

Computed at

2023-08-17 22:56:44.823861

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: agm005606865).

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 agm005606865
data_agm005606865
_cell_length_a     4.95836
_cell_length_b     6.61347
_cell_length_c     9.51546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.03072
_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
  Tb1 Tb 0.50000 0.53552 0.55038 1.00000
  Tb2 Tb 0.50000 0.03552 0.44962 1.00000
  Y1 Y 0.00000 0.46480 0.94847 1.00000
  Y2 Y 0.00000 0.96480 0.05153 1.00000
  Y3 Y 0.50000 0.67142 0.17917 1.00000
  Y4 Y 0.50000 0.17142 0.82083 1.00000
  Y5 Y 0.00000 0.32809 0.31992 1.00000
  Y6 Y 0.00000 0.82809 0.68008 1.00000
  Ga1 Ga 0.50000 0.70947 0.86060 1.00000
  Ga2 Ga 0.50000 0.20947 0.13940 1.00000
  Ga3 Ga 0.00000 0.29070 0.63947 1.00000
  Ga4 Ga 0.00000 0.79070 0.36053 1.00000
Get direct link