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CeNdTe2

Alexandria ALEX

Alex-ID: agm030333997 · Space group: C2/m (#12)

Basic Information

Formula
CeNdTe2
Alex-ID
agm030333997
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.26
ų
Cell a
10.0472
Å
Cell b
10.0472
Å
Cell c
9.0169
Å
α angle
77.28
°
β angle
77.28
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdTe2
Ce
3.00 · 25.0%
Nd
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.4006
eV/atom
Corrected total energy
-67.7759
eV
Raw total energy
-67.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
24.2982
Total magnetisation
3.4052
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Ce2NdTe3 NdTe

Computed at

2024-11-09 05:38:41.302516

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: agm030333997).

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 agm030333997
data_agm030333997
_cell_length_a     10.04725
_cell_length_b     10.04725
_cell_length_c     9.01691
_cell_angle_alpha  77.27577
_cell_angle_beta   77.27577
_cell_angle_gamma  25.75254
_cell_volume       385.25541
_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
  Ce1 Ce 0.83320 0.83320 0.33508 1.00000
  Ce2 Ce 0.16680 0.16680 0.66492 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16618 0.16618 0.16601 1.00000
  Nd3 Nd 0.83382 0.83382 0.83399 1.00000
  Te1 Te 0.33335 0.33335 0.58411 1.00000
  Te2 Te 0.66681 0.66681 0.91474 1.00000
  Te3 Te 0.66665 0.66665 0.41589 1.00000
  Te4 Te 0.00020 0.00020 0.74949 1.00000
  Te5 Te 0.99980 0.99980 0.25051 1.00000
  Te6 Te 0.33319 0.33319 0.08526 1.00000
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