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Ac2NdIn3

Alexandria ALEX

Alex-ID: agm100925236 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2NdIn3
Alex-ID
agm100925236
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
201.51
ų
Cell a
4.8585
Å
Cell b
4.8585
Å
Cell c
8.5367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NdIn3
Ac
2.00 · 33.3%
Nd
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-23.7590
eV
Raw total energy
-23.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1497
Total magnetisation
0.7277
μB

Additional Information

Prototype ID

AB2C3_40_spg1

Decomposition

NdIn AcIn

Computed at

2025-04-16 14:53:59

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: agm100925236).

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 agm100925236
data_agm100925236
_cell_length_a     4.85847
_cell_length_b     4.85847
_cell_length_c     8.53670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.50641
_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 0.50000 0.34653 1.00000
  Ac2 Ac 0.50000 0.00000 0.65347 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.75126 1.00000
  In2 In 0.50000 0.00000 0.24874 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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