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Er(HfTe2)2

Alexandria ALEX

Alex-ID: agm015201264 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er(HfTe2)2
Alex-ID
agm015201264
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.89
ų
Cell a
8.0941
Å
Cell b
8.0941
Å
Cell c
7.1597
Å
α angle
65.02
°
β angle
114.98
°
γ angle
151.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(HfTe2)2
Er
1.00 · 14.3%
Hf
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.9294
eV/atom
Corrected total energy
-43.5425
eV
Raw total energy
-43.5424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6793
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Hf3Te4 Hf3Te2 Er2Te3

Computed at

2024-12-30 04:41:54

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: agm015201264).

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 agm015201264
data_agm015201264
_cell_length_a     8.09411
_cell_length_b     8.09411
_cell_length_c     7.15969
_cell_angle_alpha  65.01655
_cell_angle_beta   114.98345
_cell_angle_gamma  151.58838
_cell_volume       200.88654
_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 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.74874 0.25126 0.19341 1.00000
  Hf2 Hf 0.25126 0.74874 0.80659 1.00000
  Te1 Te 0.88993 0.11007 0.03691 1.00000
  Te2 Te 0.11007 0.88993 0.96309 1.00000
  Te3 Te 0.64429 0.35571 0.47605 1.00000
  Te4 Te 0.35571 0.64429 0.52395 1.00000
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