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Nd3Al7Cr2

Alexandria ALEX

Alex-ID: agm024502941 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Al7Cr2
Alex-ID
agm024502941
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.52
ų
Cell a
9.4544
Å
Cell b
9.4544
Å
Cell c
9.4544
Å
α angle
34.55
°
β angle
34.55
°
γ angle
34.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al7Cr2
Nd
3.00 · 25.0%
Al
7.00 · 58.3%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.2818
eV/atom
Corrected total energy
-63.1645
eV
Raw total energy
-63.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6522
Total magnetisation
6.4040
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

AlCr2 NdAl2

Computed at

2025-05-15 09:39:49

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: agm024502941).

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 agm024502941
data_agm024502941
_cell_length_a     9.45442
_cell_length_b     9.45442
_cell_length_c     9.45442
_cell_angle_alpha  34.55089
_cell_angle_beta   34.55089
_cell_angle_gamma  34.55089
_cell_volume       242.51839
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14400 0.14400 0.14400 1.00000
  Nd3 Nd 0.85600 0.85600 0.85600 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.07704 0.58056 0.58056 1.00000
  Al3 Al 0.58056 0.58056 0.07704 1.00000
  Al4 Al 0.58056 0.07704 0.58056 1.00000
  Al5 Al 0.92296 0.41944 0.41944 1.00000
  Al6 Al 0.41944 0.92296 0.41944 1.00000
  Al7 Al 0.41944 0.41944 0.92296 1.00000
  Cr1 Cr 0.33448 0.33448 0.33448 1.00000
  Cr2 Cr 0.66552 0.66552 0.66552 1.00000
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