Navigation

HEAS Data Platform · Materials Science Database

Tm2TaGaO6

Alexandria ALEX

Alex-ID: agm005505380 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Tm2TaGaO6
Alex-ID
agm005505380
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.24
ų
Cell a
5.2567
Å
Cell b
5.3007
Å
Cell c
5.3129
Å
α angle
65.02
°
β angle
66.11
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2TaGaO6
Tm
2.00 · 20.0%
Ta
1.00 · 10.0%
Ga
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4130
eV/atom
Formation energy
-3.0587
eV/atom
Corrected total energy
-84.1614
eV
Raw total energy
-79.9477
eV

Electronic Structure

Indirect band gap
0.1333
eV
Direct band gap
0.1994
eV
DOS at Fermi level
2.4090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_234_spg5

Decomposition

Tm3Ga5O12 TmTaO4 Tm2O3 Ga

Computed at

2023-03-20 12:01:31.637020

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: agm005505380).

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 agm005505380
data_agm005505380
_cell_length_a     5.25673
_cell_length_b     5.30068
_cell_length_c     5.31285
_cell_angle_alpha  65.01974
_cell_angle_beta   66.10645
_cell_angle_gamma  65.46503
_cell_volume       117.24311
_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
  Tm1 Tm 0.71599 0.72609 0.76735 1.00000
  Tm2 Tm 0.23672 0.23307 0.27814 1.00000
  Ta1 Ta 0.51414 0.49696 0.47873 1.00000
  Ga1 Ga 0.99420 0.00306 0.99379 1.00000
  O1 O 0.62126 0.26105 0.88940 1.00000
  O2 O 0.28210 0.83978 0.66591 1.00000
  O3 O 0.79572 0.11627 0.38890 1.00000
  O4 O 0.33608 0.82324 0.15337 1.00000
  O5 O 0.86965 0.63876 0.16937 1.00000
  O6 O 0.13391 0.36195 0.71517 1.00000
Get direct link