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AcErPd2

Alexandria ALEX

Alex-ID: agm005772283 · Space group: P2_1/m (#11)

Basic Information

Formula
AcErPd2
Alex-ID
agm005772283
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.66
ų
Cell a
4.7684
Å
Cell b
6.1345
Å
Cell c
7.5827
Å
α angle
113.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcErPd2
Ac
2.00 · 25.0%
Er
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.8127
eV/atom
Corrected total energy
-44.6159
eV
Raw total energy
-44.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
5.9100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_955_spg11

Decomposition

ErPd AcPd

Computed at

2023-07-13 06:43:27.527538

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: agm005772283).

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 agm005772283
data_agm005772283
_cell_length_a     4.76835
_cell_length_b     6.13446
_cell_length_c     7.58268
_cell_angle_alpha  113.97947
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.65974
_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 0.28801 0.11535 1.00000
  Ac2 Ac 0.75000 0.71199 0.88465 1.00000
  Er1 Er 0.75000 0.78050 0.40989 1.00000
  Er2 Er 0.25000 0.21950 0.59011 1.00000
  Pd1 Pd 0.25000 0.83724 0.21173 1.00000
  Pd2 Pd 0.75000 0.16276 0.78827 1.00000
  Pd3 Pd 0.75000 0.30012 0.41194 1.00000
  Pd4 Pd 0.25000 0.69988 0.58806 1.00000
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