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CePm3Er2

Alexandria ALEX

Alex-ID: agm005689286 · Space group: P2/m (#10)

Basic Information

Formula
CePm3Er2
Alex-ID
agm005689286
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
388.65
ų
Cell a
7.1494
Å
Cell b
10.7477
Å
Cell c
12.9059
Å
α angle
33.62
°
β angle
46.18
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Er2
Ce
2.00 · 16.7%
Pm
6.00 · 50.0%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-58.0228
eV
Raw total energy
-58.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.2858
Total magnetisation
1.7231
μB

Additional Information

Prototype ID

AB2C3_1096_spg10

Decomposition

PmEr2 Ce Pm

Computed at

2023-08-29 13:28:16.679428

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: agm005689286).

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 agm005689286
data_agm005689286
_cell_length_a     7.14938
_cell_length_b     10.74768
_cell_length_c     12.90592
_cell_angle_alpha  33.61669
_cell_angle_beta   46.18098
_cell_angle_gamma  60.04682
_cell_volume       388.65349
_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 0.99999 0.24999 0.74999 1.00000
  Ce2 Ce 0.00001 0.75001 0.25001 1.00000
  Pm1 Pm 0.50031 0.75001 0.24988 1.00000
  Pm2 Pm 0.49969 0.24999 0.75012 1.00000
  Pm3 Pm 0.83244 0.24690 0.08364 1.00000
  Pm4 Pm 0.16696 0.25312 0.41662 1.00000
  Pm5 Pm 0.83304 0.74688 0.58338 1.00000
  Pm6 Pm 0.16756 0.75310 0.91636 1.00000
  Er1 Er 0.33301 0.75066 0.58344 1.00000
  Er2 Er 0.33306 0.25067 0.08337 1.00000
  Er3 Er 0.66694 0.74933 0.91663 1.00000
  Er4 Er 0.66699 0.24934 0.41656 1.00000
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