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AcPr2DyEr

Alexandria ALEX

Alex-ID: agm005000415 · Space group: P2_1/m (#11)

Basic Information

Formula
AcPr2DyEr
Alex-ID
agm005000415
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
359.35
ų
Cell a
5.9381
Å
Cell b
9.9041
Å
Cell c
6.4690
Å
α angle
109.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2DyEr
Ac
2.00 · 20.0%
Pr
4.00 · 40.0%
Dy
2.00 · 20.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-45.2091
eV
Raw total energy
-45.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
16.1545
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

PrDyEr4 PrDy5 Ac Pr

Computed at

2022-08-04 13:52:16.616607

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: agm005000415).

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 agm005000415
data_agm005000415
_cell_length_a     5.93813
_cell_length_b     9.90412
_cell_length_c     6.46899
_cell_angle_alpha  109.17340
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.34977
_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 0.25000 0.10474 0.96702 1.00000
  Ac2 Ac 0.75000 0.89526 0.03298 1.00000
  Pr1 Pr 0.75000 0.70110 0.43330 1.00000
  Pr2 Pr 0.25000 0.29890 0.56670 1.00000
  Pr3 Pr 0.75000 0.49611 0.83540 1.00000
  Pr4 Pr 0.25000 0.50389 0.16460 1.00000
  Dy1 Dy 0.25000 0.69385 0.75709 1.00000
  Dy2 Dy 0.75000 0.30615 0.24291 1.00000
  Er1 Er 0.25000 0.89781 0.37238 1.00000
  Er2 Er 0.75000 0.10219 0.62762 1.00000
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