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CePm(Nd3Te4)2

Alexandria ALEX

Alex-ID: agm077781908 · Space group: Fm-3m (#225)

Basic Information

Formula
CePm(Nd3Te4)2
Alex-ID
agm077781908
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
513.70
ų
Cell a
8.9888
Å
Cell b
8.9888
Å
Cell c
8.9888
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(Nd3Te4)2
Ce
1.00 · 6.3%
Pm
1.00 · 6.3%
Nd
6.00 · 37.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.4121
eV/atom
Corrected total energy
-87.0455
eV
Raw total energy
-87.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.5163
Total magnetisation
1.2655
μB

Additional Information

Prototype ID

ABC6D8_7_spg216

Decomposition

CePmTe2 NdTe

Computed at

2025-03-13 02:35:34

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: agm077781908).

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 agm077781908
data_agm077781908
_cell_length_a     8.98881
_cell_length_b     8.98881
_cell_length_c     8.98881
_cell_angle_alpha  60.01232
_cell_angle_beta   60.01232
_cell_angle_gamma  60.01232
_cell_volume       513.70404
_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 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.00000 0.00000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75022 0.24977 0.75022 1.00000
  Te2 Te 0.24978 0.75023 0.24978 1.00000
  Te3 Te 0.24977 0.75022 0.75022 1.00000
  Te4 Te 0.75023 0.24978 0.24978 1.00000
  Te5 Te 0.75022 0.75022 0.24977 1.00000
  Te6 Te 0.24978 0.24978 0.75023 1.00000
  Te7 Te 0.24999 0.24999 0.24999 1.00000
  Te8 Te 0.75001 0.75001 0.75001 1.00000
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