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Ac2Nd5Ho3

Alexandria ALEX

Alex-ID: agm005607338 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Nd5Ho3
Alex-ID
agm005607338
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
743.81
ų
Cell a
11.8383
Å
Cell b
10.2561
Å
Cell c
9.0892
Å
α angle
100.81
°
β angle
108.96
°
γ angle
125.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd5Ho3
Ac
4.00 · 20.0%
Nd
10.00 · 50.0%
Ho
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
0.1911
eV/atom
Corrected total energy
-87.8073
eV
Raw total energy
-87.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
31.8404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_319_spg15

Decomposition

NdHo2 Ac Nd

Computed at

2023-06-25 00:51:15.689595

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: agm005607338).

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 agm005607338
data_agm005607338
_cell_length_a     11.83828
_cell_length_b     10.25608
_cell_length_c     9.08917
_cell_angle_alpha  100.81376
_cell_angle_beta   108.96460
_cell_angle_gamma  125.32773
_cell_volume       743.81187
_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 0.86205 0.86402 0.72270 1.00000
  Ac2 Ac 0.13795 0.13598 0.27730 1.00000
  Ac3 Ac 0.36065 0.85868 0.72270 1.00000
  Ac4 Ac 0.63935 0.14132 0.27730 1.00000
  Nd1 Nd 0.25107 0.50107 0.00215 1.00000
  Nd2 Nd 0.74893 0.49893 0.99785 1.00000
  Nd3 Nd 0.96503 0.71503 0.43006 1.00000
  Nd4 Nd 0.52913 0.27913 0.55826 1.00000
  Nd5 Nd 0.03497 0.28497 0.56994 1.00000
  Nd6 Nd 0.47087 0.72087 0.44174 1.00000
  Nd7 Nd 0.97220 0.56899 0.75238 1.00000
  Nd8 Nd 0.02780 0.43101 0.24762 1.00000
  Nd9 Nd 0.28018 0.18339 0.75238 1.00000
  Nd10 Nd 0.71982 0.81661 0.24762 1.00000
  Ho1 Ho 0.25617 0.00617 0.01233 1.00000
  Ho2 Ho 0.74383 0.99383 0.98767 1.00000
  Ho3 Ho 0.53445 0.44224 0.25588 1.00000
  Ho4 Ho 0.46555 0.55776 0.74412 1.00000
  Ho5 Ho 0.22144 0.81365 0.25588 1.00000
  Ho6 Ho 0.77856 0.18635 0.74412 1.00000
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