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Ac2Pr5Er

Alexandria ALEX

Alex-ID: agm005902027 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Pr5Er
Alex-ID
agm005902027
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.29
ų
Cell a
5.3339
Å
Cell b
5.3339
Å
Cell c
11.2082
Å
α angle
103.77
°
β angle
103.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5Er
Ac
2.00 · 25.0%
Pr
5.00 · 62.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-36.4501
eV
Raw total energy
-36.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-09-03 16:58:49

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: agm005902027).

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 agm005902027
data_agm005902027
_cell_length_a     5.33393
_cell_length_b     5.33393
_cell_length_c     11.20824
_cell_angle_alpha  103.76534
_cell_angle_beta   103.76534
_cell_angle_gamma  90.00000
_cell_volume       300.28636
_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 0.74992 0.74992 0.49983 1.00000
  Ac2 Ac 0.25008 0.25008 0.50017 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.38108 0.88108 0.76216 1.00000
  Pr3 Pr 0.88108 0.38108 0.76216 1.00000
  Pr4 Pr 0.61892 0.11892 0.23784 1.00000
  Pr5 Pr 0.11892 0.61892 0.23784 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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