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Na3Y(HoTe3)2

Alexandria ALEX

Alex-ID: agm004600985 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y(HoTe3)2
Alex-ID
agm004600985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.63
ų
Cell a
7.6516
Å
Cell b
7.6516
Å
Cell c
7.9851
Å
α angle
99.19
°
β angle
99.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y(HoTe3)2
Na
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3173
eV/atom
Corrected total energy
-54.2352
eV
Raw total energy
-54.2352
eV

Electronic Structure

Indirect band gap
1.2624
eV
Direct band gap
1.7932
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Y(HoTe3)2

Computed at

2022-06-28 01:14:51.968108

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: agm004600985).

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 agm004600985
data_agm004600985
_cell_length_a     7.65155
_cell_length_b     7.65155
_cell_length_c     7.98509
_cell_angle_alpha  99.19292
_cell_angle_beta   99.19292
_cell_angle_gamma  120.00287
_cell_volume       383.62823
_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 0.16617 0.83383 0.50000 1.00000
  Na2 Na 0.83383 0.16617 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33326 0.66674 0.00000 1.00000
  Ho2 Ho 0.66674 0.33326 0.00000 1.00000
  Te1 Te 0.92280 0.58822 0.76850 1.00000
  Te2 Te 0.74249 0.74249 0.23141 1.00000
  Te3 Te 0.07720 0.41178 0.23150 1.00000
  Te4 Te 0.58822 0.92280 0.76850 1.00000
  Te5 Te 0.25751 0.25751 0.76859 1.00000
  Te6 Te 0.41178 0.07720 0.23150 1.00000
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