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Er3(TmTe)2

Alexandria ALEX

Alex-ID: agm003306367 · Space group: C2/m (#12)

Basic Information

Formula
Er3(TmTe)2
Alex-ID
agm003306367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.65
ų
Cell a
3.9080
Å
Cell b
6.7885
Å
Cell c
8.4063
Å
α angle
110.59
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmTe)2
Er
3.00 · 42.9%
Tm
2.00 · 28.6%
Te
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.6655
eV/atom
Corrected total energy
-33.5736
eV
Raw total energy
-33.5736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0872
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

ErTm2 ErTe

Computed at

2022-02-04 00:06:11.355650

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: agm003306367).

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 agm003306367
data_agm003306367
_cell_length_a     3.90799
_cell_length_b     6.78845
_cell_length_c     8.40633
_cell_angle_alpha  110.59225
_cell_angle_beta   90.00000
_cell_angle_gamma  106.72877
_cell_volume       198.65024
_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 0.00000 0.00000 1.00000
  Er2 Er 0.61671 0.23342 0.44296 1.00000
  Er3 Er 0.38329 0.76658 0.55704 1.00000
  Tm1 Tm 0.86566 0.73132 0.20448 1.00000
  Tm2 Tm 0.13434 0.26868 0.79552 1.00000
  Te1 Te 0.81686 0.63372 0.79601 1.00000
  Te2 Te 0.18314 0.36628 0.20399 1.00000
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