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Na3Ce(YTe3)2

Alexandria ALEX

Alex-ID: agm019867736 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ce(YTe3)2
Alex-ID
agm019867736
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.38
ų
Cell a
10.1819
Å
Cell b
10.1819
Å
Cell c
9.1540
Å
α angle
75.38
°
β angle
104.62
°
γ angle
154.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce(YTe3)2
Na
3.00 · 25.0%
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.3042
eV/atom
Corrected total energy
-57.3173
eV
Raw total energy
-57.3173
eV

Electronic Structure

Indirect band gap
0.0922
eV
Direct band gap
0.0950
eV
DOS at Fermi level
6.4572
Total magnetisation
1.0082
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

NaCeTe2 NaYTe2

Computed at

2025-01-18 13:16:06

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: agm019867736).

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 agm019867736
data_agm019867736
_cell_length_a     10.18193
_cell_length_b     10.18193
_cell_length_c     9.15399
_cell_angle_alpha  75.37798
_cell_angle_beta   104.62202
_cell_angle_gamma  154.58735
_cell_volume       393.38073
_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 0.00000 1.00000
  Na2 Na 0.83427 0.16573 0.66674 1.00000
  Na3 Na 0.16573 0.83427 0.33326 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83170 0.16830 0.16411 1.00000
  Y2 Y 0.16830 0.83170 0.83589 1.00000
  Te1 Te 0.33379 0.66621 0.40236 1.00000
  Te2 Te 0.67055 0.32945 0.07297 1.00000
  Te3 Te 0.66621 0.33379 0.59764 1.00000
  Te4 Te 0.00572 0.99428 0.74943 1.00000
  Te5 Te 0.99428 0.00572 0.25057 1.00000
  Te6 Te 0.32945 0.67055 0.92703 1.00000
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