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Ac5Pr2YEr

Alexandria ALEX

Alex-ID: agm005154012 · Space group: Cmcm (#63)

Basic Information

Formula
Ac5Pr2YEr
Alex-ID
agm005154012
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
736.28
ų
Cell a
5.8318
Å
Cell b
11.7644
Å
Cell c
11.0776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pr2YEr
Ac
10.00 · 55.6%
Pr
4.00 · 22.2%
Y
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-79.9088
eV
Raw total energy
-79.9088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
25.0761
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Ac PrY2 Pr YEr5

Computed at

2023-01-19 22:25:20.930285

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: agm005154012).

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 agm005154012
data_agm005154012
_cell_length_a     5.83176
_cell_length_b     11.76436
_cell_length_c     11.07757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.35075
_cell_volume       736.28353
_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 0.36903 0.73807 0.00808 1.00000
  Ac2 Ac 0.71894 0.43787 0.82192 1.00000
  Ac3 Ac 0.50003 0.00005 0.75824 1.00000
  Ac4 Ac 0.28096 0.56192 0.69449 1.00000
  Ac5 Ac 0.99744 0.99487 0.50827 1.00000
  Ac6 Ac 0.63097 0.26193 0.50808 1.00000
  Ac7 Ac 0.28106 0.56213 0.32192 1.00000
  Ac8 Ac 0.49997 0.99995 0.25824 1.00000
  Ac9 Ac 0.71904 0.43808 0.19449 1.00000
  Ac10 Ac 0.00256 0.00513 0.00827 1.00000
  Pr1 Pr 0.88579 0.77157 0.76490 1.00000
  Pr2 Pr 0.11417 0.22835 0.75153 1.00000
  Pr3 Pr 0.11421 0.22843 0.26490 1.00000
  Pr4 Pr 0.88583 0.77165 0.25153 1.00000
  Y1 Y 0.59954 0.19908 0.00836 1.00000
  Y2 Y 0.40046 0.80092 0.50836 1.00000
  Er1 Er 0.80270 0.60539 0.50819 1.00000
  Er2 Er 0.19730 0.39461 0.00819 1.00000
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