Navigation

HEAS Data Platform · Materials Science Database

Na3Ho(TmS3)2

Alexandria ALEX

Alex-ID: agm020029987 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ho(TmS3)2
Alex-ID
agm020029987
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.62
ų
Cell a
8.9923
Å
Cell b
8.9923
Å
Cell c
8.0832
Å
α angle
75.09
°
β angle
75.09
°
γ angle
25.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ho(TmS3)2
Na
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.1859
eV/atom
Corrected total energy
-68.4744
eV
Raw total energy
-64.4936
eV

Electronic Structure

Indirect band gap
2.3373
eV
Direct band gap
2.5010
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Na4HoTm3S8 Na4Ho3TmS8

Computed at

2024-11-15 08:48:53.172984

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: agm020029987).

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 agm020029987
data_agm020029987
_cell_length_a     8.99232
_cell_length_b     8.99232
_cell_length_c     8.08318
_cell_angle_alpha  75.08780
_cell_angle_beta   75.08780
_cell_angle_gamma  25.31823
_cell_volume       269.62033
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16638 0.16638 0.16709 1.00000
  Na3 Na 0.83362 0.83362 0.83291 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.16701 0.16701 0.66610 1.00000
  Tm2 Tm 0.83299 0.83299 0.33390 1.00000
  S1 S 0.66174 0.66174 0.90094 1.00000
  S2 S 0.32747 0.32747 0.56866 1.00000
  S3 S 0.33826 0.33826 0.09906 1.00000
  S4 S 0.99378 0.99378 0.23799 1.00000
  S5 S 0.00622 0.00622 0.76201 1.00000
  S6 S 0.67253 0.67253 0.43134 1.00000
Get direct link