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Er3HfTe6

Alexandria ALEX

Alex-ID: agm003572467 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er3HfTe6
Alex-ID
agm003572467
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
683.27
ų
Cell a
8.8077
Å
Cell b
8.8077
Å
Cell c
8.8077
Å
α angle
89.89
°
β angle
89.89
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3HfTe6
Er
6.00 · 30.0%
Hf
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-1.0919
eV/atom
Corrected total energy
-106.8223
eV
Raw total energy
-106.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
10.9167
Total magnetisation
1.6306
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

Hf3Te4 Er2Te3 HfTe2

Computed at

2022-04-02 13:20:50.804309

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: agm003572467).

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 agm003572467
data_agm003572467
_cell_length_a     8.80773
_cell_length_b     8.80773
_cell_length_c     8.80773
_cell_angle_alpha  89.88881
_cell_angle_beta   89.88881
_cell_angle_gamma  89.88881
_cell_volume       683.26537
_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 0.42024 0.91476 0.76353 1.00000
  Er2 Er 0.91476 0.76353 0.42024 1.00000
  Er3 Er 0.23647 0.57976 0.08524 1.00000
  Er4 Er 0.76353 0.42024 0.91476 1.00000
  Er5 Er 0.08524 0.23647 0.57976 1.00000
  Er6 Er 0.57976 0.08524 0.23647 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.30688 0.92069 0.09798 1.00000
  Te2 Te 0.07931 0.90202 0.69312 1.00000
  Te3 Te 0.57960 0.81434 0.45669 1.00000
  Te4 Te 0.90202 0.69312 0.07931 1.00000
  Te5 Te 0.45669 0.57960 0.81434 1.00000
  Te6 Te 0.18566 0.54331 0.42040 1.00000
  Te7 Te 0.81434 0.45669 0.57960 1.00000
  Te8 Te 0.54331 0.42040 0.18566 1.00000
  Te9 Te 0.09798 0.30688 0.92069 1.00000
  Te10 Te 0.42040 0.18566 0.54331 1.00000
  Te11 Te 0.92069 0.09798 0.30688 1.00000
  Te12 Te 0.69312 0.07931 0.90202 1.00000
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