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Er5TmTe8

Alexandria ALEX

Alex-ID: agm029328832 · Space group: C2 (#5)

Basic Information

Formula
Er5TmTe8
Alex-ID
agm029328832
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
462.59
ų
Cell a
8.6570
Å
Cell b
8.6570
Å
Cell c
10.3196
Å
α angle
51.17
°
β angle
128.83
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5TmTe8
Er
5.00 · 35.7%
Tm
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-1.3309
eV/atom
Corrected total energy
-71.0518
eV
Raw total energy
-71.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tm3Te4 Er3Te4

Computed at

2025-02-18 21:24:04

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: agm029328832).

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 agm029328832
data_agm029328832
_cell_length_a     8.65701
_cell_length_b     8.65701
_cell_length_c     10.31956
_cell_angle_alpha  51.16644
_cell_angle_beta   128.83356
_cell_angle_gamma  119.69326
_cell_volume       462.58986
_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 0.59811 0.11913 0.48627 1.00000
  Er2 Er 0.86156 0.35544 0.01326 1.00000
  Er3 Er 0.11913 0.59811 0.51373 1.00000
  Er4 Er 0.59733 0.59733 0.50000 1.00000
  Er5 Er 0.35544 0.86156 0.98674 1.00000
  Tm1 Tm 0.84728 0.84728 0.00000 1.00000
  Te1 Te 0.39960 0.82753 0.73853 1.00000
  Te2 Te 0.89441 0.81672 0.74548 1.00000
  Te3 Te 0.41063 0.31539 0.76255 1.00000
  Te4 Te 0.31058 0.89960 0.24440 1.00000
  Te5 Te 0.89960 0.31058 0.75560 1.00000
  Te6 Te 0.81672 0.89441 0.25452 1.00000
  Te7 Te 0.82753 0.39960 0.26147 1.00000
  Te8 Te 0.31539 0.41063 0.23745 1.00000
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