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Ac6Nd2Ho3

Alexandria ALEX

Alex-ID: agm005606856 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Nd2Ho3
Alex-ID
agm005606856
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.92
ų
Cell a
6.6237
Å
Cell b
6.6084
Å
Cell c
12.0912
Å
α angle
84.96
°
β angle
79.91
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd2Ho3
Ac
6.00 · 54.5%
Nd
2.00 · 18.2%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.1888
eV/atom
Corrected total energy
-45.8547
eV
Raw total energy
-45.8547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8830
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

NdHo2 Ac Nd

Computed at

2023-06-12 17:14:09.037947

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: agm005606856).

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 agm005606856
data_agm005606856
_cell_length_a     6.62370
_cell_length_b     6.60837
_cell_length_c     12.09124
_cell_angle_alpha  84.96499
_cell_angle_beta   79.91418
_cell_angle_gamma  59.92326
_cell_volume       450.91693
_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 0.41341 0.66794 0.75161 1.00000
  Ac2 Ac 0.74532 0.00000 0.74822 1.00000
  Ac3 Ac 0.08135 0.33206 0.75161 1.00000
  Ac4 Ac 0.25468 1.00000 0.25178 1.00000
  Ac5 Ac 0.58659 0.33206 0.24839 1.00000
  Ac6 Ac 0.91865 0.66794 0.24839 1.00000
  Nd1 Nd 0.16902 0.66195 0.50000 1.00000
  Nd2 Nd 0.83098 0.33805 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.33409 0.33181 1.00000 1.00000
  Ho3 Ho 0.66591 0.66819 0.00000 1.00000
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