Navigation

HEAS Data Platform · Materials Science Database

NaTm3Te4

Alexandria ALEX

Alex-ID: agm006041908 · Space group: I4/mmm (#139)

Basic Information

Formula
NaTm3Te4
Alex-ID
agm006041908
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.25
ų
Cell a
6.1230
Å
Cell b
6.1230
Å
Cell c
7.5146
Å
α angle
114.05
°
β angle
114.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm3Te4
Na
1.00 · 12.5%
Tm
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.2196
eV/atom
Corrected total energy
-37.0570
eV
Raw total energy
-37.0570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
2.3671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

TmTe NaTmTe2

Computed at

2023-10-20 01:50:01

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: agm006041908).

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 agm006041908
data_agm006041908
_cell_length_a     6.12296
_cell_length_b     6.12296
_cell_length_c     7.51460
_cell_angle_alpha  114.04601
_cell_angle_beta   114.04599
_cell_angle_gamma  89.99744
_cell_volume       230.25099
_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 1.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00001 1.00000
  Tm2 Tm 0.75001 0.25000 0.50000 1.00000
  Tm3 Tm 0.25000 0.75000 0.50000 1.00000
  Te1 Te 1.00000 0.50000 1.00000 1.00000
  Te2 Te 0.50000 1.00000 1.00000 1.00000
  Te3 Te 0.25085 0.25084 0.50169 1.00000
  Te4 Te 0.74916 0.74916 0.49831 1.00000
Get direct link