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CeNdSnN

Alexandria ALEX

Alex-ID: agm005209494 · Space group: P4/nmm (#129)

Basic Information

Formula
CeNdSnN
Alex-ID
agm005209494
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
201.84
ų
Cell a
4.7274
Å
Cell b
4.7274
Å
Cell c
9.0315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdSnN
Ce
2.00 · 25.0%
Nd
2.00 · 25.0%
Sn
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.1233
eV/atom
Corrected total energy
-54.3095
eV
Raw total energy
-54.3095
eV

Electronic Structure

Indirect band gap
0.0074
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.3767
Total magnetisation
0.2098
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

CeN NdSn

Computed at

2022-07-10 15:47:35.983677

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: agm005209494).

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 agm005209494
data_agm005209494
_cell_length_a     4.72741
_cell_length_b     4.72741
_cell_length_c     9.03148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.83903
_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 0.82696 1.00000
  Ce2 Ce 0.00000 0.50000 0.17304 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.80249 1.00000
  Sn2 Sn 0.50000 0.00000 0.19751 1.00000
  N1 N 0.00000 0.50000 0.40609 1.00000
  N2 N 0.50000 0.00000 0.59391 1.00000
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