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Ce(PmY2)3

Alexandria ALEX

Alex-ID: agm005995500 · Space group: R32 (#155)

Basic Information

Formula
Ce(PmY2)3
Alex-ID
agm005995500
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
331.00
ų
Cell a
9.9704
Å
Cell b
9.9704
Å
Cell c
6.9224
Å
α angle
43.93
°
β angle
43.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PmY2)3
Ce
1.00 · 10.0%
Pm
3.00 · 30.0%
Y
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2663
eV/atom
Formation energy
0.2577
eV/atom
Corrected total energy
-56.3868
eV
Raw total energy
-56.3868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1451
Total magnetisation
2.2966
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

PmY2 Ce

Computed at

2023-10-16 19:57:56

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: agm005995500).

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 agm005995500
data_agm005995500
_cell_length_a     9.97043
_cell_length_b     9.97043
_cell_length_c     6.92235
_cell_angle_alpha  43.93217
_cell_angle_beta   43.93216
_cell_angle_gamma  60.00000
_cell_volume       331.00333
_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 0.89912 0.89912 0.30265 1.00000
  Pm1 Pm 0.39918 0.39918 0.80246 1.00000
  Pm2 Pm 0.65648 0.65648 0.03056 1.00000
  Pm3 Pm 0.14184 0.14184 0.57448 1.00000
  Y1 Y 0.90053 0.57448 0.29852 1.00000
  Y2 Y 0.22647 0.90053 0.29852 1.00000
  Y3 Y 0.57448 0.22647 0.29852 1.00000
  Y4 Y 0.07223 0.40058 0.79809 1.00000
  Y5 Y 0.72910 0.07223 0.79809 1.00000
  Y6 Y 0.40058 0.72910 0.79809 1.00000
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