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Pr2Ho(ErSc)2

Alexandria ALEX

Alex-ID: agm004557012 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho(ErSc)2
Alex-ID
agm004557012
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.53
ų
Cell a
3.4047
Å
Cell b
9.0183
Å
Cell c
8.3430
Å
α angle
119.11
°
β angle
90.00
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho(ErSc)2
Pr
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
0.1703
eV/atom
Corrected total energy
-34.7428
eV
Raw total energy
-34.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6867
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D2_185_spg12

Decomposition

Pr4HoEr2Sc HoEr5 HoErSc4

Computed at

2022-06-23 01:24:07.241464

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: agm004557012).

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 agm004557012
data_agm004557012
_cell_length_a     3.40472
_cell_length_b     9.01832
_cell_length_c     8.34295
_cell_angle_alpha  119.10736
_cell_angle_beta   90.00000
_cell_angle_gamma  100.88083
_cell_volume       218.53126
_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 0.64836 0.29671 0.91156 1.00000
  Pr2 Pr 0.35164 0.70329 0.08844 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.42649 0.85299 0.75854 1.00000
  Er2 Er 0.57351 0.14701 0.24146 1.00000
  Sc1 Sc 0.78758 0.57517 0.38125 1.00000
  Sc2 Sc 0.21242 0.42483 0.61875 1.00000
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