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Er2NiTe

Alexandria ALEX

Alex-ID: agm005757252 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er2NiTe
Alex-ID
agm005757252
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.30
ų
Cell a
4.3212
Å
Cell b
3.9863
Å
Cell c
11.3972
Å
α angle
100.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2NiTe
Er
4.00 · 50.0%
Ni
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.8327
eV/atom
Corrected total energy
-42.7642
eV
Raw total energy
-42.7642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
6.4088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Er6NiTe5 ErNi

Computed at

2023-07-13 01:55:04.765700

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: agm005757252).

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 agm005757252
data_agm005757252
_cell_length_a     4.32117
_cell_length_b     3.98633
_cell_length_c     11.39716
_cell_angle_alpha  100.07182
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.29786
_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 0.75000 0.65567 0.31133 1.00000
  Er2 Er 0.25000 0.34433 0.68867 1.00000
  Er3 Er 0.75000 0.94408 0.88816 1.00000
  Er4 Er 0.25000 0.05592 0.11184 1.00000
  Ni1 Ni 0.25000 0.46722 0.93443 1.00000
  Ni2 Ni 0.75000 0.53278 0.06557 1.00000
  Te1 Te 0.25000 0.19543 0.39086 1.00000
  Te2 Te 0.75000 0.80457 0.60914 1.00000
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