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AcPr(Nd2Ho)2

Alexandria ALEX

Alex-ID: agm004771561 · Space group: C2/m (#12)

Basic Information

Formula
AcPr(Nd2Ho)2
Alex-ID
agm004771561
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.62
ų
Cell a
5.2041
Å
Cell b
6.3856
Å
Cell c
9.7667
Å
α angle
89.82
°
β angle
74.55
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr(Nd2Ho)2
Ac
1.00 · 12.5%
Pr
1.00 · 12.5%
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-36.8579
eV
Raw total energy
-36.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
12.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

PrNd2 PrNd3Ho4 Ac Nd

Computed at

2022-07-19 12:02:38.969705

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: agm004771561).

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 agm004771561
data_agm004771561
_cell_length_a     5.20412
_cell_length_b     6.38556
_cell_length_c     9.76673
_cell_angle_alpha  89.81682
_cell_angle_beta   74.54861
_cell_angle_gamma  65.95266
_cell_volume       283.62494
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.12293 0.12524 0.62890 1.00000
  Nd2 Nd 0.37343 0.37575 0.87739 1.00000
  Nd3 Nd 0.87707 0.87476 0.37110 1.00000
  Nd4 Nd 0.62657 0.62425 0.12261 1.00000
  Ho1 Ho 0.74466 0.75611 0.75456 1.00000
  Ho2 Ho 0.25534 0.24389 0.24544 1.00000
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