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CeScPa2N5

Alexandria ALEX

Alex-ID: agm005161815 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CeScPa2N5
Alex-ID
agm005161815
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
277.56
ų
Cell a
3.5211
Å
Cell b
7.4694
Å
Cell c
10.8593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScPa2N5
Ce
2.00 · 11.1%
Sc
2.00 · 11.1%
Pa
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
-1.6469
eV/atom
Corrected total energy
-171.6950
eV
Raw total energy
-171.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
13.6468
Total magnetisation
3.3764
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa2N3 ScN CeN

Computed at

2023-01-17 00:22:07.608760

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: agm005161815).

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 agm005161815
data_agm005161815
_cell_length_a     3.52105
_cell_length_b     7.46942
_cell_length_c     10.85931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.63275
_cell_volume       277.55577
_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 0.50641 0.01282 0.98300 1.00000
  Ce2 Ce 0.49359 0.98718 0.48300 1.00000
  Sc1 Sc 0.76176 0.52352 0.49504 1.00000
  Sc2 Sc 0.23824 0.47648 0.99504 1.00000
  Pa1 Pa 0.87029 0.74058 0.73722 1.00000
  Pa2 Pa 0.14619 0.29238 0.72222 1.00000
  Pa3 Pa 0.12971 0.25942 0.23722 1.00000
  Pa4 Pa 0.85381 0.70762 0.22222 1.00000
  N1 N 0.36839 0.73677 0.08996 1.00000
  N2 N 0.71215 0.42430 0.84499 1.00000
  N3 N 0.46876 0.93752 0.76575 1.00000
  N4 N 0.28266 0.56533 0.64736 1.00000
  N5 N 0.91086 0.82173 0.53843 1.00000
  N6 N 0.63161 0.26323 0.58996 1.00000
  N7 N 0.28785 0.57570 0.34499 1.00000
  N8 N 0.53124 0.06248 0.26575 1.00000
  N9 N 0.71734 0.43467 0.14736 1.00000
  N10 N 0.08914 0.17827 0.03843 1.00000
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