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YEr3Te4

Alexandria ALEX

Alex-ID: agm006011676 · Space group: Cmmm (#65)

Basic Information

Formula
YEr3Te4
Alex-ID
agm006011676
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.80
ų
Cell a
4.2687
Å
Cell b
7.5392
Å
Cell c
7.5393
Å
α angle
71.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Te4
Y
1.00 · 12.5%
Te
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.2339
eV/atom
Corrected total energy
-42.5892
eV
Raw total energy
-42.5892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.7514
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

ErTe YTe

Computed at

2023-10-08 18:47:20.958632

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: agm006011676).

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 agm006011676
data_agm006011676
_cell_length_a     4.26872
_cell_length_b     7.53917
_cell_length_c     7.53934
_cell_angle_alpha  71.28364
_cell_angle_beta   89.99533
_cell_angle_gamma  89.99532
_cell_volume       229.80443
_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
  Y1 Y 0.49997 0.50017 0.99993 1.00000
  Te1 Te 0.99997 0.75287 0.74725 1.00000
  Te2 Te 0.49989 0.75147 0.25131 1.00000
  Te3 Te 0.99997 0.24742 0.25262 1.00000
  Te4 Te 0.49999 0.24871 0.74871 1.00000
  Er1 Er 0.49997 0.00015 0.49994 1.00000
  Er2 Er 0.99994 0.00007 0.00000 1.00000
  Er3 Er 0.99994 0.50008 0.50001 1.00000
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