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Er3Te4

Alexandria ALEX

Alex-ID: agm048348448 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Er3Te4
Alex-ID
agm048348448
Elements
2
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
908.33
ų
Cell a
10.5671
Å
Cell b
10.5671
Å
Cell c
10.5671
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Te4
Er
12.00 · 42.9%
Te
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.3523
eV/atom
Corrected total energy
-142.8865
eV
Raw total energy
-142.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2269_spg214

Decomposition

Er3Te4

Computed at

2025-02-28 21:19:10

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: agm048348448).

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 agm048348448
data_agm048348448
_cell_length_a     10.56707
_cell_length_b     10.56707
_cell_length_c     10.56707
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       908.32752
_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 0.24573 0.75000 0.25427 1.00000
  Er2 Er 0.75000 0.25427 0.24573 1.00000
  Er3 Er 0.25427 0.50853 0.50427 1.00000
  Er4 Er 0.99147 0.24573 0.99573 1.00000
  Er5 Er 0.50427 0.25427 0.50853 1.00000
  Er6 Er 0.24573 0.99573 0.99147 1.00000
  Er7 Er 0.75000 0.99573 0.50427 1.00000
  Er8 Er 0.50853 0.50427 0.25427 1.00000
  Er9 Er 0.50427 0.75000 0.99573 1.00000
  Er10 Er 0.99573 0.99147 0.24573 1.00000
  Er11 Er 0.99573 0.50427 0.75000 1.00000
  Er12 Er 0.25427 0.24573 0.75000 1.00000
  Te1 Te 0.25000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.25000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.25000 1.00000
  Te4 Te 0.25000 0.25000 0.25000 1.00000
  Te5 Te 0.74846 0.99846 0.99692 1.00000
  Te6 Te 0.99846 0.99692 0.74846 1.00000
  Te7 Te 0.50154 0.25000 0.99846 1.00000
  Te8 Te 0.99692 0.74846 0.99846 1.00000
  Te9 Te 0.99846 0.50154 0.25000 1.00000
  Te10 Te 0.75154 0.74846 0.25000 1.00000
  Te11 Te 0.50308 0.50154 0.75154 1.00000
  Te12 Te 0.25000 0.99846 0.50154 1.00000
  Te13 Te 0.75154 0.50308 0.50154 1.00000
  Te14 Te 0.74846 0.25000 0.75154 1.00000
  Te15 Te 0.50154 0.75154 0.50308 1.00000
  Te16 Te 0.25000 0.75154 0.74846 1.00000
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