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Pr2SmHoEr

Alexandria ALEX

Alex-ID: agm004997948 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2SmHoEr
Alex-ID
agm004997948
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
361.19
ų
Cell a
7.3228
Å
Cell b
8.4859
Å
Cell c
7.1964
Å
α angle
126.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmHoEr
Pr
4.00 · 40.0%
Sm
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4112
eV/atom
Formation energy
0.4073
eV/atom
Corrected total energy
-42.7923
eV
Raw total energy
-42.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9207
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

PrHoEr PrSm4 Pr

Computed at

2022-07-05 01:31:12.600643

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: agm004997948).

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 agm004997948
data_agm004997948
_cell_length_a     7.32276
_cell_length_b     8.48587
_cell_length_c     7.19643
_cell_angle_alpha  126.12784
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.19406
_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 0.50000 0.30570 1.00000 1.00000
  Pr2 Pr 0.00000 0.69430 0.00000 1.00000
  Pr3 Pr 0.50000 0.69430 0.00000 1.00000
  Pr4 Pr 0.00000 0.30570 1.00000 1.00000
  Sm1 Sm 0.25000 0.72348 0.44696 1.00000
  Sm2 Sm 0.75000 0.27652 0.55304 1.00000
  Ho1 Ho 0.75000 0.73533 0.47066 1.00000
  Ho2 Ho 0.25000 0.26467 0.52934 1.00000
  Er1 Er 0.25000 0.98906 0.97811 1.00000
  Er2 Er 0.75000 0.01094 0.02189 1.00000
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