Navigation

HEAS Data Platform · Materials Science Database

Er2Tm(TlTe2)3

Alexandria ALEX

Alex-ID: agm004645962 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm(TlTe2)3
Alex-ID
agm004645962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.51
ų
Cell a
7.6544
Å
Cell b
7.6544
Å
Cell c
8.5773
Å
α angle
98.55
°
β angle
98.55
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm(TlTe2)3
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0350
eV/atom
Corrected total energy
-51.9655
eV
Raw total energy
-51.9655
eV

Electronic Structure

Indirect band gap
0.6548
eV
Direct band gap
1.1655
eV
DOS at Fermi level
-0.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er2Tm(TlTe2)3

Computed at

2022-06-30 10:04:00.661955

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: agm004645962).

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 agm004645962
data_agm004645962
_cell_length_a     7.65444
_cell_length_b     7.65444
_cell_length_c     8.57733
_cell_angle_alpha  98.55353
_cell_angle_beta   98.55353
_cell_angle_gamma  120.00162
_cell_volume       415.51201
_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
  Er1 Er 0.33347 0.66653 0.00000 1.00000
  Er2 Er 0.66653 0.33347 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16730 0.83270 0.50000 1.00000
  Tl2 Tl 0.83270 0.16730 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92982 0.59747 0.78929 1.00000
  Te2 Te 0.73817 0.73817 0.21120 1.00000
  Te3 Te 0.07018 0.40253 0.21071 1.00000
  Te4 Te 0.59747 0.92982 0.78929 1.00000
  Te5 Te 0.26183 0.26183 0.78880 1.00000
  Te6 Te 0.40253 0.07018 0.21071 1.00000
Get direct link