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AcPr5HoEr2

Alexandria ALEX

Alex-ID: agm005166763 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcPr5HoEr2
Alex-ID
agm005166763
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
655.84
ų
Cell a
5.5833
Å
Cell b
12.6051
Å
Cell c
9.5561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr5HoEr2
Ac
2.00 · 11.1%
Pr
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-80.8265
eV
Raw total energy
-80.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
23.2254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

PrHoEr Ac Pr HoEr5

Computed at

2023-01-19 13:54:35.073886

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: agm005166763).

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 agm005166763
data_agm005166763
_cell_length_a     5.58334
_cell_length_b     12.60506
_cell_length_c     9.55608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.79553
_cell_volume       655.83990
_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
  Ac1 Ac 0.60245 0.20491 0.92530 1.00000
  Ac2 Ac 0.39755 0.79509 0.42530 1.00000
  Pr1 Pr 0.39264 0.78527 0.03216 1.00000
  Pr2 Pr 0.74089 0.48177 0.85765 1.00000
  Pr3 Pr 0.47540 0.95080 0.75558 1.00000
  Pr4 Pr 0.31059 0.62118 0.72141 1.00000
  Pr5 Pr 0.01021 0.02042 0.54026 1.00000
  Pr6 Pr 0.60736 0.21473 0.53216 1.00000
  Pr7 Pr 0.25911 0.51823 0.35765 1.00000
  Pr8 Pr 0.52460 0.04920 0.25558 1.00000
  Pr9 Pr 0.68941 0.37882 0.22141 1.00000
  Pr10 Pr 0.98979 0.97958 0.04026 1.00000
  Ho1 Ho 0.76449 0.52899 0.53227 1.00000
  Ho2 Ho 0.23551 0.47101 0.03227 1.00000
  Er1 Er 0.88775 0.77549 0.78636 1.00000
  Er2 Er 0.17507 0.35015 0.67297 1.00000
  Er3 Er 0.11225 0.22451 0.28636 1.00000
  Er4 Er 0.82493 0.64985 0.17297 1.00000
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