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Ce2PrC3

Alexandria ALEX

Alex-ID: agm005882015 · Space group: Imma (#74)

Basic Information

Formula
Ce2PrC3
Alex-ID
agm005882015
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
230.33
ų
Cell a
5.7313
Å
Cell b
7.0977
Å
Cell c
7.0977
Å
α angle
65.40
°
β angle
66.19
°
γ angle
66.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrC3
Ce
4.00 · 33.3%
Pr
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-89.5730
eV
Raw total energy
-89.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.6997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Pr Ce2C3

Computed at

2023-08-07 08:43:49.349371

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: agm005882015).

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 agm005882015
data_agm005882015
_cell_length_a     5.73133
_cell_length_b     7.09766
_cell_length_c     7.09766
_cell_angle_alpha  65.40124
_cell_angle_beta   66.18733
_cell_angle_gamma  66.18732
_cell_volume       230.33293
_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 0.07373 0.09527 0.75727 1.00000
  Ce2 Ce 0.57373 0.25727 0.59527 1.00000
  Ce3 Ce 0.42627 0.74273 0.40473 1.00000
  Ce4 Ce 0.92627 0.90473 0.24273 1.00000
  Pr1 Pr 0.75000 0.69742 0.80258 1.00000
  Pr2 Pr 0.25000 0.30258 0.19742 1.00000
  C1 C 0.37957 0.00000 1.00000 1.00000
  C2 C 0.62043 1.00000 0.00000 1.00000
  C3 C 0.12043 0.50000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  C5 C 0.50000 0.00000 0.50000 1.00000
  C6 C 0.87957 0.50000 0.50000 1.00000
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