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CePm2Er3

Alexandria ALEX

Alex-ID: agm005692672 · Space group: C2/m (#12)

Basic Information

Formula
CePm2Er3
Alex-ID
agm005692672
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.69
ų
Cell a
5.0232
Å
Cell b
9.3841
Å
Cell c
9.4342
Å
α angle
64.44
°
β angle
74.56
°
γ angle
74.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Er3
Ce
2.00 · 16.7%
Pm
4.00 · 33.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0517
eV/atom
Corrected total energy
-57.6265
eV
Raw total energy
-57.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.7123
Total magnetisation
1.7839
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

PmEr2 Ce Pm

Computed at

2023-08-29 14:39:14.328899

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: agm005692672).

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 agm005692672
data_agm005692672
_cell_length_a     5.02317
_cell_length_b     9.38415
_cell_length_c     9.43417
_cell_angle_alpha  64.43925
_cell_angle_beta   74.56041
_cell_angle_gamma  74.47603
_cell_volume       380.69229
_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 0.24972 0.62027 0.88029 1.00000
  Ce2 Ce 0.75028 0.37973 0.11971 1.00000
  Pm1 Pm 0.91284 0.45902 0.71530 1.00000
  Pm2 Pm 0.08716 0.54098 0.28470 1.00000
  Pm3 Pm 0.58545 0.28842 0.54069 1.00000
  Pm4 Pm 0.41455 0.71158 0.45931 1.00000
  Er1 Er 0.08448 0.03711 0.79393 1.00000
  Er2 Er 0.91552 0.96289 0.20607 1.00000
  Er3 Er 0.58457 0.79339 0.03748 1.00000
  Er4 Er 0.41543 0.20661 0.96252 1.00000
  Er5 Er 0.74857 0.87455 0.62832 1.00000
  Er6 Er 0.25143 0.12545 0.37168 1.00000
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