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Ac2Nd4Ho3

Alexandria ALEX

Alex-ID: agm005641572 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd4Ho3
Alex-ID
agm005641572
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.38
ų
Cell a
6.4203
Å
Cell b
6.4203
Å
Cell c
11.0554
Å
α angle
73.05
°
β angle
73.05
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd4Ho3
Ac
2.00 · 22.2%
Nd
4.00 · 44.4%
Ho
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-40.6161
eV
Raw total energy
-40.6161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

NdHo2 Ac Nd

Computed at

2023-07-03 11:53:18.966443

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: agm005641572).

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 agm005641572
data_agm005641572
_cell_length_a     6.42034
_cell_length_b     6.42034
_cell_length_c     11.05544
_cell_angle_alpha  73.04512
_cell_angle_beta   73.04512
_cell_angle_gamma  48.29469
_cell_volume       322.38302
_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 0.33337 0.33337 0.22517 1.00000
  Ac2 Ac 0.66663 0.66663 0.77483 1.00000
  Nd1 Nd 0.66639 0.66639 0.11239 1.00000
  Nd2 Nd 0.00223 0.00223 0.66274 1.00000
  Nd3 Nd 0.99777 0.99777 0.33726 1.00000
  Nd4 Nd 0.33361 0.33361 0.88761 1.00000
  Ho1 Ho 0.33731 0.33731 0.55392 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.66269 0.66269 0.44608 1.00000
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