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Er5TmTe6

Alexandria ALEX

Alex-ID: agm003677064 · Space group: C2/m (#12)

Basic Information

Formula
Er5TmTe6
Alex-ID
agm003677064
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.46
ų
Cell a
7.4627
Å
Cell b
7.4635
Å
Cell c
7.4852
Å
α angle
60.10
°
β angle
80.37
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5TmTe6
Er
5.00 · 41.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.2028
eV/atom
Corrected total energy
-60.5690
eV
Raw total energy
-60.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.9103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TmTe ErTe

Computed at

2022-04-10 04:14:42.952811

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: agm003677064).

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 agm003677064
data_agm003677064
_cell_length_a     7.46273
_cell_length_b     7.46353
_cell_length_c     7.48519
_cell_angle_alpha  60.09570
_cell_angle_beta   80.37156
_cell_angle_gamma  70.39782
_cell_volume       340.45943
_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 0.50000 0.16837 0.66327 1.00000
  Er2 Er 0.00000 0.33272 0.33456 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.66728 0.66544 1.00000
  Er5 Er 0.50000 0.83163 0.33673 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75085 0.08330 0.33150 1.00000
  Te2 Te 0.24915 0.58520 0.33150 1.00000
  Te3 Te 0.25016 0.24862 1.00000 1.00000
  Te4 Te 0.74984 0.75138 0.00000 1.00000
  Te5 Te 0.75085 0.41480 0.66850 1.00000
  Te6 Te 0.24915 0.91670 0.66850 1.00000
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