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Ac3Nd8Ho

Alexandria ALEX

Alex-ID: agm006014294 · Space group: I222 (#23)

Basic Information

Formula
Ac3Nd8Ho
Alex-ID
agm006014294
Elements
3
Sites
12
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
463.11
ų
Cell a
9.2626
Å
Cell b
9.2626
Å
Cell c
9.2626
Å
α angle
78.40
°
β angle
137.35
°
γ angle
117.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd8Ho
Ac
3.00 · 25.0%
Nd
8.00 · 66.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2518
eV/atom
Formation energy
0.2514
eV/atom
Corrected total energy
-52.0663
eV
Raw total energy
-52.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
16.5723
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

AB3C8_280_spg23

Decomposition

NdHo2 Ac Nd

Computed at

2023-09-08 13:25:11.880106

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: agm006014294).

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 agm006014294
data_agm006014294
_cell_length_a     9.26264
_cell_length_b     9.26264
_cell_length_c     9.26265
_cell_angle_alpha  78.40468
_cell_angle_beta   137.34924
_cell_angle_gamma  117.74260
_cell_volume       463.10517
_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 0.50000 0.63156 0.13156 1.00000
  Ac2 Ac 0.50000 0.36844 0.86844 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.52552 0.05543 0.26721 1.00000
  Nd2 Nd 0.47448 0.74169 0.52991 1.00000
  Nd3 Nd 0.21178 0.94457 0.47009 1.00000
  Nd4 Nd 0.78822 0.25831 0.73279 1.00000
  Nd5 Nd 0.28874 0.35455 0.34543 1.00000
  Nd6 Nd 0.71126 0.05670 0.06581 1.00000
  Nd7 Nd 0.99089 0.64545 0.93419 1.00000
  Nd8 Nd 0.00911 0.94330 0.65457 1.00000
  Ho1 Ho 1.00000 1.00000 0.00000 1.00000
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