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Ac(Nd4Ga3)2

Alexandria ALEX

Alex-ID: agm003697948 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Nd4Ga3)2
Alex-ID
agm003697948
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
446.43
ų
Cell a
9.0514
Å
Cell b
9.0514
Å
Cell c
8.1792
Å
α angle
56.40
°
β angle
56.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd4Ga3)2
Ac
1.00 · 6.7%
Nd
8.00 · 53.3%
Ga
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-65.4672
eV
Raw total energy
-65.4672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Nd5Ga3 NdGa Ac

Computed at

2022-04-13 11:59:12.710430

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: agm003697948).

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 agm003697948
data_agm003697948
_cell_length_a     9.05137
_cell_length_b     9.05137
_cell_length_c     8.17916
_cell_angle_alpha  56.40499
_cell_angle_beta   56.40499
_cell_angle_gamma  60.00000
_cell_volume       446.42580
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.55515 0.22026 0.33781 1.00000
  Nd2 Nd 0.77974 0.11322 0.66219 1.00000
  Nd3 Nd 0.11322 0.44485 0.66219 1.00000
  Nd4 Nd 0.66744 0.66744 0.99769 1.00000
  Nd5 Nd 0.33256 0.33256 0.00231 1.00000
  Nd6 Nd 0.88678 0.55515 0.33781 1.00000
  Nd7 Nd 0.22026 0.88678 0.33781 1.00000
  Nd8 Nd 0.44485 0.77974 0.66219 1.00000
  Ga1 Ga 0.39968 0.05777 0.82738 1.00000
  Ga2 Ga 0.94223 0.28483 0.17262 1.00000
  Ga3 Ga 0.28483 0.60032 0.17262 1.00000
  Ga4 Ga 0.71517 0.39968 0.82738 1.00000
  Ga5 Ga 0.05777 0.71517 0.82738 1.00000
  Ga6 Ga 0.60032 0.94223 0.17262 1.00000
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