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CePm(DyEr2)2

Alexandria ALEX

Alex-ID: agm004868073 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePm(DyEr2)2
Alex-ID
agm004868073
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
249.95
ų
Cell a
5.0187
Å
Cell b
5.0124
Å
Cell c
11.1280
Å
α angle
116.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(DyEr2)2
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-37.7714
eV
Raw total energy
-37.7714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.9167
Total magnetisation
0.9530
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pm2Dy5Er2 PmDyEr4 Dy7Er2 Ce

Computed at

2023-01-21 21:46:15.160339

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: agm004868073).

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 agm004868073
data_agm004868073
_cell_length_a     5.01873
_cell_length_b     5.01238
_cell_length_c     11.12798
_cell_angle_alpha  116.76087
_cell_angle_beta   89.99996
_cell_angle_gamma  89.99999
_cell_volume       249.95048
_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 0.49999 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.75320 0.25295 1.00000
  Er2 Er 1.00000 0.24680 0.74705 1.00000
  Er3 Er 0.50000 0.74646 0.74688 1.00000
  Er4 Er 0.50000 0.25354 0.25312 1.00000
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