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HEAS Data Platform · Materials Science Database

Er8NiTe7

Alexandria ALEX

Alex-ID: agm044720951 · Space group: Fm-3m (#225)

Basic Information

Formula
Er8NiTe7
Alex-ID
agm044720951
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
455.27
ų
Cell a
8.6350
Å
Cell b
8.6350
Å
Cell c
8.6350
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8NiTe7
Er
8.00 · 50.0%
Ni
1.00 · 6.3%
Te
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.1688
eV/atom
Corrected total energy
-82.9786
eV
Raw total energy
-82.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Er6NiTe5 ErTe

Computed at

2024-12-08 18:55:42

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: agm044720951).

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 agm044720951
data_agm044720951
_cell_length_a     8.63498
_cell_length_b     8.63498
_cell_length_c     8.63498
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       455.26941
_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 0.21814 0.78186 0.21814 1.00000
  Er2 Er 0.21814 0.21814 0.78186 1.00000
  Er3 Er 0.75000 0.75000 0.75000 1.00000
  Er4 Er 0.21814 0.78186 0.78186 1.00000
  Er5 Er 0.78186 0.21814 0.21814 1.00000
  Er6 Er 0.25000 0.25000 0.25000 1.00000
  Er7 Er 0.78186 0.78186 0.21814 1.00000
  Er8 Er 0.78186 0.21814 0.78186 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.50000 0.00000 0.50000 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.50000 0.00000 1.00000
  Te7 Te 0.00000 0.50000 0.50000 1.00000
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