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AcNd2Ho3

Alexandria ALEX

Alex-ID: agm017279447 · Space group: C2/c (#15)

Basic Information

Formula
AcNd2Ho3
Alex-ID
agm017279447
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
415.92
ų
Cell a
10.4609
Å
Cell b
10.4609
Å
Cell c
6.3784
Å
α angle
66.12
°
β angle
113.88
°
γ angle
138.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd2Ho3
Ac
2.00 · 16.7%
Nd
4.00 · 33.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-54.3993
eV
Raw total energy
-54.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
18.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

NdHo2 Ac Nd

Computed at

2025-04-14 04:23:56

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: agm017279447).

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 agm017279447
data_agm017279447
_cell_length_a     10.46094
_cell_length_b     10.46094
_cell_length_c     6.37836
_cell_angle_alpha  66.12088
_cell_angle_beta   113.87912
_cell_angle_gamma  138.62683
_cell_volume       415.91855
_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 0.86864 0.86864 0.75000 1.00000
  Ac2 Ac 0.13136 0.13136 0.25000 1.00000
  Nd1 Nd 0.79124 0.45161 0.80599 1.00000
  Nd2 Nd 0.54839 0.20876 0.30599 1.00000
  Nd3 Nd 0.45161 0.79124 0.69401 1.00000
  Nd4 Nd 0.20876 0.54839 0.19401 1.00000
  Ho1 Ho 0.62447 0.62447 0.25000 1.00000
  Ho2 Ho 0.37553 0.37553 0.75000 1.00000
  Ho3 Ho 0.04097 0.70503 0.31305 1.00000
  Ho4 Ho 0.70503 0.04097 0.18695 1.00000
  Ho5 Ho 0.29497 0.95903 0.81305 1.00000
  Ho6 Ho 0.95903 0.29497 0.68695 1.00000
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