Navigation

HEAS Data Platform · Materials Science Database

CePr2(YAs2)3

Alexandria ALEX

Alex-ID: agm040873574 · Space group: C2/m (#12)

Basic Information

Formula
CePr2(YAs2)3
Alex-ID
agm040873574
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.74
ų
Cell a
7.2828
Å
Cell b
7.2828
Å
Cell c
7.2685
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2(YAs2)3
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Y
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.5172
eV/atom
Corrected total energy
-80.9946
eV
Raw total energy
-80.9946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.7163
Total magnetisation
0.5249
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

CePr5As6 CeY5As6

Computed at

2025-01-17 16:40:36

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: agm040873574).

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 agm040873574
data_agm040873574
_cell_length_a     7.28282
_cell_length_b     7.28282
_cell_length_c     7.26849
_cell_angle_alpha  80.38761
_cell_angle_beta   99.61239
_cell_angle_gamma  60.01179
_cell_volume       314.74283
_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
  Pr1 Pr 0.33367 0.33367 0.00000 1.00000
  Pr2 Pr 0.66633 0.66633 0.00000 1.00000
  Y1 Y 0.16779 0.16779 0.50000 1.00000
  Y2 Y 0.83221 0.83221 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  As1 As 0.41392 0.91406 0.25803 1.00000
  As2 As 0.24191 0.75809 0.74255 1.00000
  As3 As 0.58608 0.08594 0.74197 1.00000
  As4 As 0.08594 0.58608 0.25803 1.00000
  As5 As 0.75809 0.24191 0.25745 1.00000
  As6 As 0.91406 0.41392 0.74197 1.00000
Get direct link