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Er3Te4

Alexandria ALEX

Alex-ID: agm088697260 · Space group: P2_1/c (#14)

Basic Information

Formula
Er3Te4
Alex-ID
agm088697260
Elements
2
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
463.41
ų
Cell a
8.6951
Å
Cell b
7.4765
Å
Cell c
8.4138
Å
α angle
90.00
°
β angle
122.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Te4
Er
6.00 · 42.9%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.3316
eV/atom
Corrected total energy
-71.1526
eV
Raw total energy
-71.1526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1451
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_2310_spg14

Decomposition

Er3Te4

Computed at

2025-03-24 12:17:30

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: agm088697260).

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 agm088697260
data_agm088697260
_cell_length_a     8.69506
_cell_length_b     7.47654
_cell_length_c     8.41384
_cell_angle_alpha  90.00000
_cell_angle_beta   122.08820
_cell_angle_gamma  90.00000
_cell_volume       463.41407
_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 0.24329 0.49212 0.98695 1.00000
  Er2 Er 0.75671 0.50788 0.01305 1.00000
  Er3 Er 0.75671 0.99212 0.51305 1.00000
  Er4 Er 0.24329 0.00788 0.48695 1.00000
  Er5 Er 0.50000 0.00000 0.00000 1.00000
  Er6 Er 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.37278 0.66718 0.74556 1.00000
  Te2 Te 0.62722 0.33282 0.25444 1.00000
  Te3 Te 0.62722 0.16718 0.75444 1.00000
  Te4 Te 0.37278 0.83282 0.24556 1.00000
  Te5 Te 0.12722 0.33452 0.24001 1.00000
  Te6 Te 0.87278 0.66548 0.75999 1.00000
  Te7 Te 0.87278 0.83452 0.25999 1.00000
  Te8 Te 0.12722 0.16548 0.74001 1.00000
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