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PrHo2ErCd4

Alexandria ALEX

Alex-ID: agm034662468 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrHo2ErCd4
Alex-ID
agm034662468
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.78
ų
Cell a
9.2330
Å
Cell b
9.2330
Å
Cell c
9.2330
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2ErCd4
Pr
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.2973
eV/atom
Corrected total energy
-24.5766
eV
Raw total energy
-24.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.7928
Total magnetisation
0.5551
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Ho5ErCd6 HoErCd2 PrCd

Computed at

2025-02-27 03:19:29

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: agm034662468).

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 agm034662468
data_agm034662468
_cell_length_a     9.23302
_cell_length_b     9.23302
_cell_length_c     9.23302
_cell_angle_alpha  33.51898
_cell_angle_beta   33.51898
_cell_angle_gamma  33.51898
_cell_volume       213.77699
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.24837 0.24837 0.24837 1.00000
  Ho2 Ho 0.75163 0.75163 0.75163 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62252 0.62252 0.62252 1.00000
  Cd2 Cd 0.12666 0.12666 0.12666 1.00000
  Cd3 Cd 0.87334 0.87334 0.87334 1.00000
  Cd4 Cd 0.37748 0.37748 0.37748 1.00000
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