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PrEr3C2

Alexandria ALEX

Alex-ID: agm005698367 · Space group: R-3m (#166)

Basic Information

Formula
PrEr3C2
Alex-ID
agm005698367
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.60
ų
Cell a
13.0821
Å
Cell b
13.0820
Å
Cell c
7.4689
Å
α angle
28.89
°
β angle
28.89
°
γ angle
32.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3C2
Pr
2.00 · 16.7%
Er
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-76.6617
eV
Raw total energy
-76.6617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.4253
Total magnetisation
1.6389
μB

Additional Information

Prototype ID

AB2C3_243_spg166

Decomposition

Er2C Er3C4 Pr

Computed at

2023-08-07 11:09:49.975875

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: agm005698367).

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 agm005698367
data_agm005698367
_cell_length_a     13.08206
_cell_length_b     13.08199
_cell_length_c     7.46889
_cell_angle_alpha  28.88917
_cell_angle_beta   28.88915
_cell_angle_gamma  32.00395
_cell_volume       279.60128
_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
  Pr1 Pr 0.24831 0.24831 0.25208 1.00000
  Pr2 Pr 0.75169 0.75169 0.74792 1.00000
  Er1 Er 0.26195 0.76722 0.73239 1.00000
  Er2 Er 0.76722 0.26195 0.73239 1.00000
  Er3 Er 0.26209 0.26208 0.74253 1.00000
  Er4 Er 0.23278 0.73805 0.26761 1.00000
  Er5 Er 0.73805 0.23278 0.26761 1.00000
  Er6 Er 0.73791 0.73792 0.25747 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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