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Ac2Pr5Er3

Alexandria ALEX

Alex-ID: agm005607751 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Pr5Er3
Alex-ID
agm005607751
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
751.29
ų
Cell a
11.8759
Å
Cell b
10.3039
Å
Cell c
12.3841
Å
α angle
133.78
°
β angle
135.96
°
γ angle
54.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5Er3
Ac
4.00 · 20.0%
Pr
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-87.9249
eV
Raw total energy
-87.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
31.5269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_319_spg15

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-06-25 11:56:52.773827

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: agm005607751).

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 agm005607751
data_agm005607751
_cell_length_a     11.87588
_cell_length_b     10.30386
_cell_length_c     12.38412
_cell_angle_alpha  133.78292
_cell_angle_beta   135.96158
_cell_angle_gamma  54.86880
_cell_volume       751.28595
_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 0.86133 0.86704 0.72545 1.00000
  Ac2 Ac 0.13867 0.13296 0.27455 1.00000
  Ac3 Ac 0.36411 0.85841 0.72545 1.00000
  Ac4 Ac 0.63589 0.14159 0.27455 1.00000
  Pr1 Pr 0.24866 0.49866 0.99732 1.00000
  Pr2 Pr 0.75134 0.50134 0.00268 1.00000
  Pr3 Pr 0.97228 0.72228 0.44456 1.00000
  Pr4 Pr 0.53481 0.28481 0.56962 1.00000
  Pr5 Pr 0.02772 0.27772 0.55544 1.00000
  Pr6 Pr 0.46519 0.71519 0.43038 1.00000
  Pr7 Pr 0.78068 0.57064 0.75404 1.00000
  Pr8 Pr 0.21932 0.42936 0.24596 1.00000
  Pr9 Pr 0.47336 0.18340 0.75404 1.00000
  Pr10 Pr 0.52664 0.81660 0.24596 1.00000
  Er1 Er 0.24205 0.99205 0.98410 1.00000
  Er2 Er 0.75795 0.00795 0.01590 1.00000
  Er3 Er 0.72197 0.44316 0.25710 1.00000
  Er4 Er 0.27803 0.55684 0.74290 1.00000
  Er5 Er 0.03513 0.81395 0.25710 1.00000
  Er6 Er 0.96487 0.18605 0.74290 1.00000
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