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CePrSnN

Alexandria ALEX

Alex-ID: agm005209496 · Space group: P4/nmm (#129)

Basic Information

Formula
CePrSnN
Alex-ID
agm005209496
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
204.78
ų
Cell a
4.7552
Å
Cell b
4.7552
Å
Cell c
9.0560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrSnN
Ce
2.00 · 25.0%
Pr
2.00 · 25.0%
Sn
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-1.0995
eV/atom
Corrected total energy
-54.1425
eV
Raw total energy
-54.1425
eV

Electronic Structure

Indirect band gap
0.0083
eV
Direct band gap
0.0152
eV
DOS at Fermi level
3.9925
Total magnetisation
0.2082
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

CeN PrSn

Computed at

2022-07-10 15:57:38.782784

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: agm005209496).

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 agm005209496
data_agm005209496
_cell_length_a     4.75525
_cell_length_b     4.75525
_cell_length_c     9.05598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.77724
_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 0.00000 0.82798 1.00000
  Ce2 Ce 0.00000 0.50000 0.17202 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.80327 1.00000
  Sn2 Sn 0.50000 0.00000 0.19673 1.00000
  N1 N 0.00000 0.50000 0.40367 1.00000
  N2 N 0.50000 0.00000 0.59633 1.00000
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