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Ac4Nd2Ho3

Alexandria ALEX

Alex-ID: agm005641583 · Space group: P-1 (#2)

Basic Information

Formula
Ac4Nd2Ho3
Alex-ID
agm005641583
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
689.91
ų
Cell a
7.6729
Å
Cell b
14.2977
Å
Cell c
7.6123
Å
α angle
75.19
°
β angle
102.55
°
γ angle
120.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Nd2Ho3
Ac
8.00 · 44.4%
Nd
4.00 · 22.2%
Ho
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-77.1170
eV
Raw total energy
-77.1170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
27.3311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1194_spg2

Decomposition

NdHo2 Ac Nd

Computed at

2023-06-27 15:17:02.706920

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: agm005641583).

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 agm005641583
data_agm005641583
_cell_length_a     7.67290
_cell_length_b     14.29769
_cell_length_c     7.61230
_cell_angle_alpha  75.18588
_cell_angle_beta   102.55431
_cell_angle_gamma  120.77081
_cell_volume       689.91252
_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 0.50398 0.99899 0.25017 1.00000
  Ac2 Ac 0.99824 0.74818 0.01163 1.00000
  Ac3 Ac 0.49602 0.00101 0.74983 1.00000
  Ac4 Ac 0.00176 0.25182 0.98837 1.00000
  Ac5 Ac 0.00403 0.25475 0.49038 1.00000
  Ac6 Ac 0.50239 0.49964 0.74983 1.00000
  Ac7 Ac 0.99597 0.74525 0.50962 1.00000
  Ac8 Ac 0.49761 0.50036 0.25017 1.00000
  Nd1 Nd 0.41311 0.20710 0.39637 1.00000
  Nd2 Nd 0.19591 0.58440 0.87648 1.00000
  Nd3 Nd 0.58689 0.79290 0.60363 1.00000
  Nd4 Nd 0.80409 0.41560 0.12352 1.00000
  Ho1 Ho 0.00152 0.99702 0.24537 1.00000
  Ho2 Ho 0.58273 0.79049 0.10302 1.00000
  Ho3 Ho 0.99848 0.00298 0.75463 1.00000
  Ho4 Ho 0.41727 0.20951 0.89698 1.00000
  Ho5 Ho 0.20052 0.58863 0.38202 1.00000
  Ho6 Ho 0.79948 0.41137 0.61798 1.00000
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