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ErTm5Te6

Alexandria ALEX

Alex-ID: agm003677065 · Space group: C2/m (#12)

Basic Information

Formula
ErTm5Te6
Alex-ID
agm003677065
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.91
ų
Cell a
7.4445
Å
Cell b
7.4449
Å
Cell c
7.4662
Å
α angle
60.09
°
β angle
80.37
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5Te6
Er
1.00 · 8.3%
Tm
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.1739
eV/atom
Corrected total energy
-59.8573
eV
Raw total energy
-59.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TmTe ErTe

Computed at

2022-04-10 04:10:51.298118

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: agm003677065).

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 agm003677065
data_agm003677065
_cell_length_a     7.44447
_cell_length_b     7.44487
_cell_length_c     7.46620
_cell_angle_alpha  60.09445
_cell_angle_beta   80.36989
_cell_angle_gamma  70.39508
_cell_volume       337.90726
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.16447 0.67107 1.00000
  Tm2 Tm 0.00000 0.33348 0.33304 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.66652 0.66696 1.00000
  Tm5 Tm 0.50000 0.83553 0.32893 1.00000
  Te1 Te 0.74875 0.08361 0.33521 1.00000
  Te2 Te 0.25125 0.58118 0.33521 1.00000
  Te3 Te 0.24923 0.25198 1.00000 1.00000
  Te4 Te 0.75077 0.74802 0.00000 1.00000
  Te5 Te 0.74875 0.41882 0.66479 1.00000
  Te6 Te 0.25125 0.91639 0.66479 1.00000
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