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Na3Er2TmTe6

Alexandria ALEX

Alex-ID: agm016311896 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er2TmTe6
Alex-ID
agm016311896
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.32
ų
Cell a
10.1127
Å
Cell b
10.1127
Å
Cell c
9.1086
Å
α angle
74.16
°
β angle
74.16
°
γ angle
25.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er2TmTe6
Na
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.2998
eV/atom
Corrected total energy
-52.0021
eV
Raw total energy
-52.0021
eV

Electronic Structure

Indirect band gap
1.2194
eV
Direct band gap
1.3616
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Na3Er2TmTe6

Computed at

2024-11-15 09:09:19.909224

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: agm016311896).

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 agm016311896
data_agm016311896
_cell_length_a     10.11275
_cell_length_b     10.11275
_cell_length_c     9.10855
_cell_angle_alpha  74.15738
_cell_angle_beta   74.15738
_cell_angle_gamma  25.09563
_cell_volume       379.31579
_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 0.83306 0.83306 0.83428 1.00000
  Na3 Na 0.16694 0.16694 0.16572 1.00000
  Er1 Er 0.83347 0.83347 0.33354 1.00000
  Er2 Er 0.16653 0.16653 0.66646 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33821 0.33821 0.09430 1.00000
  Te2 Te 0.67112 0.67112 0.42728 1.00000
  Te3 Te 0.66179 0.66179 0.90570 1.00000
  Te4 Te 0.00424 0.00424 0.76224 1.00000
  Te5 Te 0.99576 0.99576 0.23776 1.00000
  Te6 Te 0.32888 0.32888 0.57272 1.00000
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