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AcNdHo3

Alexandria ALEX

Alex-ID: agm005757498 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
AcNdHo3
Alex-ID
agm005757498
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
694.21
ų
Cell a
6.4137
Å
Cell b
9.4592
Å
Cell c
12.2347
Å
α angle
110.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdHo3
Ac
4.00 · 20.0%
Nd
4.00 · 20.0%
Ho
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-89.5144
eV
Raw total energy
-89.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
33.9358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5023_spg14

Decomposition

NdHo2 Nd2Ho7 Ac

Computed at

2023-07-04 21:49:10.677662

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: agm005757498).

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 agm005757498
data_agm005757498
_cell_length_a     6.41373
_cell_length_b     9.45923
_cell_length_c     12.23468
_cell_angle_alpha  110.73103
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       694.20541
_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 0.17443 0.94783 0.60176 1.00000
  Ac2 Ac 0.67443 0.55217 0.89824 1.00000
  Ac3 Ac 0.82557 0.05217 0.39824 1.00000
  Ac4 Ac 0.32557 0.44783 0.10176 1.00000
  Nd1 Nd 0.66560 0.74020 0.50126 1.00000
  Nd2 Nd 0.33440 0.25980 0.49874 1.00000
  Nd3 Nd 0.83440 0.24020 0.00126 1.00000
  Nd4 Nd 0.16560 0.75980 0.99874 1.00000
  Ho1 Ho 0.83739 0.45223 0.59798 1.00000
  Ho2 Ho 0.66261 0.95223 0.09798 1.00000
  Ho3 Ho 0.32844 0.64658 0.70059 1.00000
  Ho4 Ho 0.82844 0.85342 0.79941 1.00000
  Ho5 Ho 0.67156 0.35342 0.29941 1.00000
  Ho6 Ho 0.16261 0.54777 0.40202 1.00000
  Ho7 Ho 0.16586 0.34613 0.79506 1.00000
  Ho8 Ho 0.83414 0.65387 0.20494 1.00000
  Ho9 Ho 0.33739 0.04777 0.90202 1.00000
  Ho10 Ho 0.17156 0.14658 0.20059 1.00000
  Ho11 Ho 0.33414 0.84613 0.29506 1.00000
  Ho12 Ho 0.66586 0.15387 0.70494 1.00000
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