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AcPr5NdHo2

Alexandria ALEX

Alex-ID: agm005165683 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcPr5NdHo2
Alex-ID
agm005165683
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
666.41
ų
Cell a
5.6581
Å
Cell b
12.5617
Å
Cell c
9.6233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr5NdHo2
Ac
2.00 · 11.1%
Pr
10.00 · 55.6%
Nd
2.00 · 11.1%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
0.1452
eV/atom
Corrected total energy
-81.3013
eV
Raw total energy
-81.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
22.2490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Pr(NdHo3)2 PrNd3Ho4 Ac Pr

Computed at

2023-01-19 13:54:30.841954

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: agm005165683).

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 agm005165683
data_agm005165683
_cell_length_a     5.65810
_cell_length_b     12.56170
_cell_length_c     9.62327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.01537
_cell_volume       666.40575
_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 0.60260 0.20520 0.92523 1.00000
  Ac2 Ac 0.39740 0.79480 0.42523 1.00000
  Pr1 Pr 0.39528 0.79056 0.03336 1.00000
  Pr2 Pr 0.74056 0.48112 0.85584 1.00000
  Pr3 Pr 0.47530 0.95060 0.75381 1.00000
  Pr4 Pr 0.31180 0.62360 0.72608 1.00000
  Pr5 Pr 0.00750 0.01501 0.53538 1.00000
  Pr6 Pr 0.60472 0.20944 0.53336 1.00000
  Pr7 Pr 0.25944 0.51888 0.35584 1.00000
  Pr8 Pr 0.52470 0.04940 0.25381 1.00000
  Pr9 Pr 0.68820 0.37640 0.22608 1.00000
  Pr10 Pr 0.99250 0.98499 0.03538 1.00000
  Nd1 Nd 0.76581 0.53162 0.53289 1.00000
  Nd2 Nd 0.23419 0.46838 0.03289 1.00000
  Ho1 Ho 0.88809 0.77618 0.79076 1.00000
  Ho2 Ho 0.17251 0.34502 0.67062 1.00000
  Ho3 Ho 0.11191 0.22382 0.29076 1.00000
  Ho4 Ho 0.82749 0.65498 0.17062 1.00000
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