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Ac3Nd5Re

Alexandria ALEX

Alex-ID: agm072532099 · Space group: P1 (#1)

Basic Information

Formula
Ac3Nd5Re
Alex-ID
agm072532099
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.40
ų
Cell a
6.3601
Å
Cell b
7.5017
Å
Cell c
7.7856
Å
α angle
64.85
°
β angle
85.30
°
γ angle
79.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd5Re
Ac
3.00 · 33.3%
Nd
5.00 · 55.6%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-47.3443
eV
Raw total energy
-47.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_342_spg1

Decomposition

Ac Nd Re

Computed at

2024-09-24 16:43:46.017371

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: agm072532099).

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 agm072532099
data_agm072532099
_cell_length_a     6.36013
_cell_length_b     7.50168
_cell_length_c     7.78564
_cell_angle_alpha  64.84987
_cell_angle_beta   85.30291
_cell_angle_gamma  79.29699
_cell_volume       330.39804
_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 0.65571 0.04034 0.14947 1.00000
  Ac2 Ac 0.70502 0.49239 0.22389 1.00000
  Ac3 Ac 0.64544 0.58826 0.67723 1.00000
  Nd1 Nd 0.57406 0.07793 0.68465 1.00000
  Nd2 Nd 0.15860 0.35552 0.93157 1.00000
  Nd3 Nd 0.10218 0.99611 0.45543 1.00000
  Nd4 Nd 0.14471 0.84413 0.95473 1.00000
  Nd5 Nd 0.18173 0.50450 0.41797 1.00000
  Re1 Re 0.95574 0.22604 0.68682 1.00000
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