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CeNdTeO2

Alexandria ALEX

Alex-ID: agm019097668 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeNdTeO2
Alex-ID
agm019097668
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.58
ų
Cell a
4.1832
Å
Cell b
7.0438
Å
Cell c
8.0960
Å
α angle
73.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdTeO2
Ce
2.00 · 20.0%
Nd
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-3.1154
eV/atom
Corrected total energy
-78.6828
eV
Raw total energy
-75.8736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.4892
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Ce2TeO2 Nd2TeO2

Computed at

2024-10-31 13:12:51.405206

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: agm019097668).

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 agm019097668
data_agm019097668
_cell_length_a     4.18320
_cell_length_b     7.04383
_cell_length_c     8.09597
_cell_angle_alpha  73.37172
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.57776
_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 0.75000 0.67324 0.57738 1.00000
  Ce2 Ce 0.25000 0.32676 0.42262 1.00000
  Nd1 Nd 0.75000 0.67036 0.08678 1.00000
  Nd2 Nd 0.25000 0.32964 0.91322 1.00000
  Te1 Te 0.75000 0.05229 0.74060 1.00000
  Te2 Te 0.25000 0.94771 0.25940 1.00000
  O1 O 0.25000 0.50041 0.12511 1.00000
  O2 O 0.75000 0.49959 0.87489 1.00000
  O3 O 0.25000 0.51837 0.62068 1.00000
  O4 O 0.75000 0.48163 0.37932 1.00000
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