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CaCe2NdTe4

Alexandria ALEX

Alex-ID: agm040659871 · Space group: I4/mmm (#139)

Basic Information

Formula
CaCe2NdTe4
Alex-ID
agm040659871
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.25
ų
Cell a
7.7895
Å
Cell b
7.7895
Å
Cell c
7.7895
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2NdTe4
Ca
1.00 · 12.5%
Ce
2.00 · 25.0%
Nd
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.4304
eV/atom
Corrected total energy
-42.6522
eV
Raw total energy
-42.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.7314
Total magnetisation
2.3160
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Ce2NdTe3 CaTe

Computed at

2025-07-01 17:28:26

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: agm040659871).

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 agm040659871
data_agm040659871
_cell_length_a     7.78947
_cell_length_b     7.78947
_cell_length_c     7.78947
_cell_angle_alpha  131.81269
_cell_angle_beta   131.81269
_cell_angle_gamma  70.52502
_cell_volume       257.25072
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.24662 0.24662 0.00000 1.00000
  Te4 Te 0.75338 0.75338 0.00000 1.00000
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