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CeSm2GaN4

Alexandria ALEX

Alex-ID: agm004780652 · Space group: Cmcm (#63)

Basic Information

Formula
CeSm2GaN4
Alex-ID
agm004780652
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.46
ų
Cell a
3.4761
Å
Cell b
6.1042
Å
Cell c
12.0676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2GaN4
Ce
2.00 · 12.5%
Sm
4.00 · 25.0%
Ga
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-1.2621
eV/atom
Corrected total energy
-120.6341
eV
Raw total energy
-120.6341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.8574
Total magnetisation
1.6988
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

CeSm2N3 GaN

Computed at

2022-07-18 06:05:28.968698

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: agm004780652).

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 agm004780652
data_agm004780652
_cell_length_a     3.47608
_cell_length_b     6.10422
_cell_length_c     12.06760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.54255
_cell_volume       245.46078
_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 0.10692 0.21385 0.75000 1.00000
  Ce2 Ce 0.89308 0.78615 0.25000 1.00000
  Sm1 Sm 0.36899 0.73798 0.54479 1.00000
  Sm2 Sm 0.63101 0.26202 0.04479 1.00000
  Sm3 Sm 0.63101 0.26202 0.45521 1.00000
  Sm4 Sm 0.36899 0.73798 0.95521 1.00000
  Ga1 Ga 0.83720 0.67440 0.75000 1.00000
  Ga2 Ga 0.16280 0.32560 0.25000 1.00000
  N1 N 0.27223 0.54446 0.12912 1.00000
  N2 N 0.72777 0.45554 0.62912 1.00000
  N3 N 0.72777 0.45554 0.87088 1.00000
  N4 N 0.27223 0.54446 0.37088 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43831 0.87662 0.75000 1.00000
  N8 N 0.56169 0.12338 0.25000 1.00000
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