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Ac3Nb4In

Alexandria ALEX

Alex-ID: agm012537576 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Nb4In
Alex-ID
agm012537576
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
439.29
ų
Cell a
5.0338
Å
Cell b
9.9965
Å
Cell c
8.7300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nb4In
Ac
6.00 · 37.5%
Nb
8.00 · 50.0%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
0.1776
eV/atom
Corrected total energy
-107.9067
eV
Raw total energy
-107.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
17.9649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1340_spg31

Decomposition

Ac5In3 Ac Nb

Computed at

2024-06-24 11:16:56.812217

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: agm012537576).

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 agm012537576
data_agm012537576
_cell_length_a     5.03378
_cell_length_b     9.99646
_cell_length_c     8.72997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.29251
_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 0.31286 1.00000
  Ac2 Ac 0.50000 0.73926 0.33668 1.00000
  Ac3 Ac 0.00000 0.76074 0.66332 1.00000
  Ac4 Ac 0.50000 0.50000 0.68714 1.00000
  Ac5 Ac 0.00000 0.23926 0.66332 1.00000
  Ac6 Ac 0.50000 0.26074 0.33668 1.00000
  Nb1 Nb 0.50000 0.00000 0.05982 1.00000
  Nb2 Nb 0.00000 0.00000 0.91851 1.00000
  Nb3 Nb 0.50000 0.74797 0.92941 1.00000
  Nb4 Nb 0.00000 0.75203 0.07059 1.00000
  Nb5 Nb 0.50000 0.50000 0.08149 1.00000
  Nb6 Nb 0.00000 0.50000 0.94018 1.00000
  Nb7 Nb 0.00000 0.24797 0.07059 1.00000
  Nb8 Nb 0.50000 0.25203 0.92941 1.00000
  In1 In 0.50000 0.00000 0.69787 1.00000
  In2 In 0.00000 0.50000 0.30213 1.00000
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