Navigation

HEAS Data Platform · Materials Science Database

Pm2ErCd2

Alexandria ALEX

Alex-ID: agm014005366 · Space group: R-3m (#166)

Basic Information

Formula
Pm2ErCd2
Alex-ID
agm014005366
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.99
ų
Cell a
6.4752
Å
Cell b
6.4752
Å
Cell c
6.4752
Å
α angle
49.00
°
β angle
49.00
°
γ angle
49.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErCd2
Pm
2.00 · 40.0%
Er
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-17.0664
eV
Raw total energy
-17.0664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

PmErCd PmCd

Computed at

2025-04-15 16:48:36

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: agm014005366).

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 agm014005366
data_agm014005366
_cell_length_a     6.47522
_cell_length_b     6.47522
_cell_length_c     6.47522
_cell_angle_alpha  49.00022
_cell_angle_beta   49.00022
_cell_angle_gamma  49.00022
_cell_volume       141.98948
_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
  Pm1 Pm 0.28010 0.28010 0.28010 1.00000
  Pm2 Pm 0.71990 0.71990 0.71990 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.08684 0.08684 0.08684 1.00000
  Cd2 Cd 0.91316 0.91316 0.91316 1.00000
Get direct link