Navigation

HEAS Data Platform · Materials Science Database

Tm(ReO4)3

Alexandria ALEX

Alex-ID: agm079262602 · Space group: P1 (#1)

Basic Information

Formula
Tm(ReO4)3
Alex-ID
agm079262602
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.67
ų
Cell a
5.7999
Å
Cell b
7.2618
Å
Cell c
8.9611
Å
α angle
92.97
°
β angle
108.57
°
γ angle
113.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ReO4)3
Tm
1.00 · 6.3%
Re
3.00 · 18.8%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.4892
eV/atom
Corrected total energy
-141.1412
eV
Raw total energy
-132.7137
eV

Electronic Structure

Indirect band gap
3.6156
eV
Direct band gap
3.6650
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2241
μB

Additional Information

Prototype ID

AB3C12_473_spg1

Decomposition

Tm(ReO4)3

Computed at

2025-02-26 10:58:57

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: agm079262602).

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 agm079262602
data_agm079262602
_cell_length_a     5.79988
_cell_length_b     7.26176
_cell_length_c     8.96109
_cell_angle_alpha  92.97373
_cell_angle_beta   108.56805
_cell_angle_gamma  113.29825
_cell_volume       321.67125
_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 0.05220 0.02392 0.01797 1.00000
  Re1 Re 0.45338 0.11033 0.72595 1.00000
  Re2 Re 0.81798 0.26575 0.31766 1.00000
  Re3 Re 0.31660 0.61686 0.95127 1.00000
  O1 O 0.96288 0.16856 0.20540 1.00000
  O2 O 0.17213 0.75302 0.02951 1.00000
  O3 O 0.20579 0.59641 0.74634 1.00000
  O4 O 0.95686 0.52954 0.34379 1.00000
  O5 O 0.67264 0.75580 0.02987 1.00000
  O6 O 0.21357 0.02944 0.82096 1.00000
  O7 O 0.60194 0.37567 0.76017 1.00000
  O8 O 0.21903 0.37125 0.99776 1.00000
  O9 O 0.70736 0.02830 0.81650 1.00000
  O10 O 0.46426 0.16273 0.21013 1.00000
  O11 O 0.88349 0.20084 0.50494 1.00000
  O12 O 0.29987 0.01157 0.52178 1.00000
Get direct link