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CePr2NdSe4

Alexandria ALEX

Alex-ID: agm036814596 · Space group: I4/mmm (#139)

Basic Information

Formula
CePr2NdSe4
Alex-ID
agm036814596
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.98
ų
Cell a
7.3463
Å
Cell b
7.3463
Å
Cell c
7.3463
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2NdSe4
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.8368
eV/atom
Corrected total energy
-48.9306
eV
Raw total energy
-48.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.7060
Total magnetisation
1.1708
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Ce2Pr3Se5 PrNd4Se5 Pr4NdSe5

Computed at

2025-01-21 21:44:21

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: agm036814596).

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 agm036814596
data_agm036814596
_cell_length_a     7.34628
_cell_length_b     7.34628
_cell_length_c     7.34628
_cell_angle_alpha  131.78307
_cell_angle_beta   131.78307
_cell_angle_gamma  70.57185
_cell_volume       215.97932
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75130 0.75130 0.00000 1.00000
  Se4 Se 0.24870 0.24870 0.00000 1.00000
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