Navigation

HEAS Data Platform · Materials Science Database

Tm6AsO12

Alexandria ALEX

Alex-ID: agm003687751 · Space group: R-3 (#148)

Basic Information

Formula
Tm6AsO12
Alex-ID
agm003687751
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.68
ų
Cell a
6.3189
Å
Cell b
6.3189
Å
Cell c
6.3189
Å
α angle
98.66
°
β angle
98.66
°
γ angle
98.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AsO12
Tm
6.00 · 31.6%
As
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-3.5691
eV/atom
Corrected total energy
-158.7901
eV
Raw total energy
-150.3626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4256
Total magnetisation
1.1400
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

TmAsO4 Tm2O3 TmO2

Computed at

2022-04-13 03:31:29.074713

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: agm003687751).

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 agm003687751
data_agm003687751
_cell_length_a     6.31887
_cell_length_b     6.31887
_cell_length_c     6.31887
_cell_angle_alpha  98.65621
_cell_angle_beta   98.65621
_cell_angle_gamma  98.65621
_cell_volume       242.68457
_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 0.70076 0.86068 0.38930 1.00000
  Tm2 Tm 0.61070 0.29924 0.13932 1.00000
  Tm3 Tm 0.13932 0.61070 0.29924 1.00000
  Tm4 Tm 0.29924 0.13932 0.61070 1.00000
  Tm5 Tm 0.38930 0.70076 0.86068 1.00000
  Tm6 Tm 0.86068 0.38930 0.70076 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82240 0.56076 0.40981 1.00000
  O2 O 0.40981 0.82240 0.56076 1.00000
  O3 O 0.56076 0.40981 0.82240 1.00000
  O4 O 0.17760 0.43924 0.59019 1.00000
  O5 O 0.59019 0.17760 0.43924 1.00000
  O6 O 0.43924 0.59019 0.17760 1.00000
  O7 O 0.06531 0.96640 0.29533 1.00000
  O8 O 0.03360 0.70467 0.93469 1.00000
  O9 O 0.70467 0.93469 0.03360 1.00000
  O10 O 0.93469 0.03360 0.70467 1.00000
  O11 O 0.96640 0.29533 0.06531 1.00000
  O12 O 0.29533 0.06531 0.96640 1.00000
Get direct link