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CePr(YP2)2

Alexandria ALEX

Alex-ID: agm030535948 · Space group: Imma (#74)

Basic Information

Formula
CePr(YP2)2
Alex-ID
agm030535948
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
384.00
ų
Cell a
8.1570
Å
Cell b
8.1570
Å
Cell c
8.1570
Å
α angle
119.99
°
β angle
119.93
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(YP2)2
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
Y
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.5667
eV/atom
Corrected total energy
-115.6336
eV
Raw total energy
-115.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8492
Total magnetisation
0.9538
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

CeY2P3 CePr2P3 CeY5P6

Computed at

2025-03-09 05:01:45

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: agm030535948).

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 agm030535948
data_agm030535948
_cell_length_a     8.15698
_cell_length_b     8.15698
_cell_length_c     8.15698
_cell_angle_alpha  119.98810
_cell_angle_beta   119.93433
_cell_angle_gamma  90.06720
_cell_volume       383.99661
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  P1 P 0.24621 0.24729 0.50108 1.00000
  P2 P 0.24621 0.74513 0.99892 1.00000
  P3 P 0.75379 0.25487 0.00108 1.00000
  P4 P 0.75379 0.75271 0.49892 1.00000
  P5 P 0.24226 0.24983 0.99242 1.00000
  P6 P 0.75741 0.24983 0.50758 1.00000
  P7 P 0.24259 0.75017 0.49242 1.00000
  P8 P 0.75774 0.75017 0.00758 1.00000
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