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Na3Sm(HoTe2)4

Alexandria ALEX

Alex-ID: agm062196540 · Space group: R-3m (#166)

Basic Information

Formula
Na3Sm(HoTe2)4
Alex-ID
agm062196540
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.42
ų
Cell a
8.9372
Å
Cell b
8.9372
Å
Cell c
8.9372
Å
α angle
58.84
°
β angle
58.84
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sm(HoTe2)4
Na
3.00 · 18.8%
Sm
1.00 · 6.3%
Ho
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.3101
eV/atom
Corrected total energy
-73.0893
eV
Raw total energy
-73.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

SmHoTe2 NaHoTe2

Computed at

2025-03-05 06:29:32

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: agm062196540).

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 agm062196540
data_agm062196540
_cell_length_a     8.93719
_cell_length_b     8.93719
_cell_length_c     8.93719
_cell_angle_alpha  58.84207
_cell_angle_beta   58.84207
_cell_angle_gamma  58.84207
_cell_volume       491.41972
_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 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75289 0.25274 0.75289 1.00000
  Te2 Te 0.75289 0.75289 0.25274 1.00000
  Te3 Te 0.74520 0.74520 0.74520 1.00000
  Te4 Te 0.25274 0.75289 0.75289 1.00000
  Te5 Te 0.74726 0.24711 0.24711 1.00000
  Te6 Te 0.25480 0.25480 0.25480 1.00000
  Te7 Te 0.24711 0.24711 0.74726 1.00000
  Te8 Te 0.24711 0.74726 0.24711 1.00000
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