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ErNpTeSe2

Alexandria ALEX

Alex-ID: agm005015376 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
ErNpTeSe2
Alex-ID
agm005015376
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
144.06
ų
Cell a
4.5555
Å
Cell b
4.5555
Å
Cell c
7.6525
Å
α angle
107.32
°
β angle
107.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNpTeSe2
Er
1.00 · 20.0%
Np
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4197
eV/atom
Formation energy
-0.9617
eV/atom
Corrected total energy
-32.4348
eV
Raw total energy
-32.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5629
Total magnetisation
3.9996
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Np2Se3 Er2Se3 Er2Te3

Computed at

2022-07-05 03:15:46.566760

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: agm005015376).

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 agm005015376
data_agm005015376
_cell_length_a     4.55553
_cell_length_b     4.55553
_cell_length_c     7.65247
_cell_angle_alpha  107.31657
_cell_angle_beta   107.31657
_cell_angle_gamma  90.00000
_cell_volume       144.05501
_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 0.86443 0.86443 0.72886 1.00000
  Np1 Np 0.12711 0.12711 0.25423 1.00000
  Te1 Te 0.50420 0.50420 0.00840 1.00000
  Se1 Se 0.75213 0.25213 0.50426 1.00000
  Se2 Se 0.25213 0.75213 0.50426 1.00000
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