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Ca2Ce4P3N2

Alexandria ALEX

Alex-ID: agm004490945 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Ce4P3N2
Alex-ID
agm004490945
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.58
ų
Cell a
4.6217
Å
Cell b
4.6217
Å
Cell c
12.0876
Å
α angle
101.02
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce4P3N2
Ca
2.00 · 18.2%
Ce
4.00 · 36.4%
P
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-1.2730
eV/atom
Corrected total energy
-73.8768
eV
Raw total energy
-73.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.9410
Total magnetisation
2.1461
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ca5P3 CeN Ca CeP

Computed at

2022-06-18 03:24:46.669430

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: agm004490945).

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 agm004490945
data_agm004490945
_cell_length_a     4.62170
_cell_length_b     4.62170
_cell_length_c     12.08761
_cell_angle_alpha  101.02137
_cell_angle_beta   101.02137
_cell_angle_gamma  90.00000
_cell_volume       248.57727
_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
  Ca1 Ca 0.29751 0.29751 0.59502 1.00000
  Ca2 Ca 0.70249 0.70249 0.40498 1.00000
  Ce1 Ce 0.41786 0.91786 0.83573 1.00000
  Ce2 Ce 0.91786 0.41786 0.83573 1.00000
  Ce3 Ce 0.08214 0.58214 0.16427 1.00000
  Ce4 Ce 0.58214 0.08214 0.16427 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.17284 0.17283 0.34567 1.00000
  P3 P 0.82716 0.82717 0.65433 1.00000
  N1 N 0.39899 0.39899 0.79798 1.00000
  N2 N 0.60101 0.60101 0.20202 1.00000
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