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Nd3Gd2Cd

Alexandria ALEX

Alex-ID: agm091110046 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd3Gd2Cd
Alex-ID
agm091110046
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.25
ų
Cell a
3.6887
Å
Cell b
3.6887
Å
Cell c
14.2024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Gd2Cd
Nd
3.00 · 50.0%
Gd
2.00 · 33.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0851
eV/atom
Corrected total energy
-43.9128
eV
Raw total energy
-43.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.5634
Total magnetisation
14.8313
μB

Additional Information

Prototype ID

AB2C3_581_spg123

Decomposition

GdCd Nd Gd

Computed at

2025-04-13 21:35:00

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: agm091110046).

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 agm091110046
data_agm091110046
_cell_length_a     3.68875
_cell_length_b     3.68875
_cell_length_c     14.20237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.24978
_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 0.50000 0.50000 0.35303 1.00000
  Nd2 Nd 0.50000 0.50000 0.64697 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.00000 0.00000 0.17673 1.00000
  Gd2 Gd 0.00000 0.00000 0.82327 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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