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Nd3Y3Co4

Alexandria ALEX

Alex-ID: agm005685241 · Space group: Amm2 (#38)

Basic Information

Formula
Nd3Y3Co4
Alex-ID
agm005685241
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
228.50
ų
Cell a
4.2420
Å
Cell b
7.3397
Å
Cell c
7.3397
Å
α angle
90.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3Co4
Nd
3.00 · 30.0%
Y
3.00 · 30.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-62.7003
eV
Raw total energy
-62.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.8493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Nd3Co YCo

Computed at

2023-06-29 08:17:50.970508

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: agm005685241).

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 agm005685241
data_agm005685241
_cell_length_a     4.24200
_cell_length_b     7.33970
_cell_length_c     7.33970
_cell_angle_alpha  90.71361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.50416
_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 0.50033 0.99774 1.00000
  Nd2 Nd 0.00000 0.00226 0.49967 1.00000
  Nd3 Nd 0.50000 0.16620 0.83380 1.00000
  Y1 Y 0.50000 0.82557 0.17443 1.00000
  Y2 Y 0.50000 0.33126 0.32927 1.00000
  Y3 Y 0.50000 0.67073 0.66874 1.00000
  Co1 Co 0.00000 0.61663 0.38337 1.00000
  Co2 Co 0.00000 0.40197 0.59803 1.00000
  Co3 Co 0.00000 0.88346 0.89840 1.00000
  Co4 Co 0.00000 0.10160 0.11654 1.00000
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