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Na3Tm3AsO8

Alexandria ALEX

Alex-ID: agm004683228 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3Tm3AsO8
Alex-ID
agm004683228
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.99
ų
Cell a
6.5998
Å
Cell b
6.5998
Å
Cell c
6.7466
Å
α angle
119.29
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tm3AsO8
Na
3.00 · 20.0%
Tm
3.00 · 20.0%
As
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-2.8663
eV/atom
Corrected total energy
-104.6810
eV
Raw total energy
-99.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

Na3AsO4 NaTmO2 Tm2O3 As

Computed at

2023-02-12 14:17:00.389074

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: agm004683228).

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 agm004683228
data_agm004683228
_cell_length_a     6.59981
_cell_length_b     6.59977
_cell_length_c     6.74660
_cell_angle_alpha  119.28984
_cell_angle_beta   89.99881
_cell_angle_gamma  120.00189
_cell_volume       209.99150
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26450 0.52901 0.29356 1.00000
  O2 O 0.73550 0.47099 0.70644 1.00000
  O3 O 0.78330 0.56660 0.30500 1.00000
  O4 O 0.21670 0.43340 0.69500 1.00000
  O5 O 0.78330 0.02165 0.30500 1.00000
  O6 O 0.21670 0.97835 0.69500 1.00000
  O7 O 0.23835 0.02165 0.30500 1.00000
  O8 O 0.76165 0.97835 0.69500 1.00000
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