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CePm6Y

Alexandria ALEX

Alex-ID: agm005759336 · Space group: P-1 (#2)

Basic Information

Formula
CePm6Y
Alex-ID
agm005759336
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.01
ų
Cell a
6.8912
Å
Cell b
6.5861
Å
Cell c
6.9708
Å
α angle
99.74
°
β angle
60.68
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm6Y
Ce
1.00 · 12.5%
Pm
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
0.1993
eV/atom
Corrected total energy
-39.3065
eV
Raw total energy
-39.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.5224
Total magnetisation
1.1547
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

Pm5Y Ce Pm

Computed at

2023-07-25 08:51:19.684409

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: agm005759336).

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 agm005759336
data_agm005759336
_cell_length_a     6.89122
_cell_length_b     6.58615
_cell_length_c     6.97079
_cell_angle_alpha  99.73734
_cell_angle_beta   60.68478
_cell_angle_gamma  88.95744
_cell_volume       270.00579
_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 0.50000 0.00000 1.00000
  Pm1 Pm 0.10002 0.72870 0.47521 1.00000
  Pm2 Pm 0.57314 0.76595 0.52285 1.00000
  Pm3 Pm 0.42686 0.23405 0.47715 1.00000
  Pm4 Pm 0.89998 0.27130 0.52479 1.00000
  Pm5 Pm 0.55207 0.74970 0.00118 1.00000
  Pm6 Pm 0.44793 0.25030 0.99882 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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