Navigation

HEAS Data Platform · Materials Science Database

Ce2Pr(ErP2)3

Alexandria ALEX

Alex-ID: agm040755290 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr(ErP2)3
Alex-ID
agm040755290
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.26
ų
Cell a
9.0503
Å
Cell b
9.0503
Å
Cell c
8.0924
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(ErP2)3
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Er
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.5516
eV/atom
Corrected total energy
-81.4191
eV
Raw total energy
-81.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.1041
Total magnetisation
0.9610
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CePrP2 CeEr5P6 CeP

Computed at

2025-03-12 23:06:32

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: agm040755290).

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 agm040755290
data_agm040755290
_cell_length_a     9.05034
_cell_length_b     9.05034
_cell_length_c     8.09240
_cell_angle_alpha  77.03386
_cell_angle_beta   102.96614
_cell_angle_gamma  154.14861
_cell_volume       281.25951
_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 0.83507 0.16493 0.17076 1.00000
  Ce2 Ce 0.16493 0.83507 0.82924 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16754 0.83246 0.33580 1.00000
  Er3 Er 0.83246 0.16754 0.66420 1.00000
  P1 P 0.66978 0.33022 0.08845 1.00000
  P2 P 0.66656 0.33344 0.57926 1.00000
  P3 P 0.33022 0.66978 0.91155 1.00000
  P4 P 0.99818 0.00182 0.73880 1.00000
  P5 P 0.00182 0.99818 0.26120 1.00000
  P6 P 0.33344 0.66656 0.42074 1.00000
Get direct link