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Nd2Cr(TeO)2

Alexandria ALEX

Alex-ID: agm024432441 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Cr(TeO)2
Alex-ID
agm024432441
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.69
ų
Cell a
6.2484
Å
Cell b
6.2484
Å
Cell c
7.6839
Å
α angle
59.57
°
β angle
120.43
°
γ angle
142.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cr(TeO)2
Nd
2.00 · 28.6%
Cr
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.2734
eV/atom
Corrected total energy
-51.2816
eV
Raw total energy
-47.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2874
eV
DOS at Fermi level
0.2959
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Cr2Te3 Nd2TeO2 Cr

Computed at

2025-05-25 22:35:29

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: agm024432441).

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 agm024432441
data_agm024432441
_cell_length_a     6.24841
_cell_length_b     6.24841
_cell_length_c     7.68391
_cell_angle_alpha  59.56647
_cell_angle_beta   120.43353
_cell_angle_gamma  142.08024
_cell_volume       155.69353
_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
  Nd1 Nd 0.80439 0.19561 0.23236 1.00000
  Nd2 Nd 0.19561 0.80439 0.76764 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.43478 0.56522 0.67037 1.00000
  Te2 Te 0.56522 0.43478 0.32963 1.00000
  O1 O 0.80415 0.19585 0.92385 1.00000
  O2 O 0.19585 0.80415 0.07615 1.00000
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