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Ce2Pr4Sb3N2

Alexandria ALEX

Alex-ID: agm004490891 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Pr4Sb3N2
Alex-ID
agm004490891
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
307.98
ų
Cell a
4.8650
Å
Cell b
4.8650
Å
Cell c
13.4597
Å
α angle
100.41
°
β angle
100.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr4Sb3N2
Ce
2.00 · 18.2%
Pr
4.00 · 36.4%
Sb
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-1.1714
eV/atom
Corrected total energy
-72.1611
eV
Raw total energy
-72.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.8965
Total magnetisation
2.0782
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Pr4Sb3 CeN

Computed at

2022-06-18 11:33:53.618517

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: agm004490891).

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 agm004490891
data_agm004490891
_cell_length_a     4.86496
_cell_length_b     4.86496
_cell_length_c     13.45970
_cell_angle_alpha  100.41190
_cell_angle_beta   100.41190
_cell_angle_gamma  90.00000
_cell_volume       307.98225
_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 0.30750 0.30750 0.61499 1.00000
  Ce2 Ce 0.69250 0.69250 0.38501 1.00000
  Pr1 Pr 0.41750 0.91750 0.83500 1.00000
  Pr2 Pr 0.91750 0.41750 0.83500 1.00000
  Pr3 Pr 0.08250 0.58250 0.16500 1.00000
  Pr4 Pr 0.58250 0.08250 0.16500 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17811 0.17811 0.35621 1.00000
  Sb3 Sb 0.82189 0.82189 0.64379 1.00000
  N1 N 0.39090 0.39090 0.78179 1.00000
  N2 N 0.60910 0.60910 0.21821 1.00000
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