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Nd4GaCo3

Alexandria ALEX

Alex-ID: agm006106563 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4GaCo3
Alex-ID
agm006106563
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
185.40
ų
Cell a
4.1508
Å
Cell b
4.1810
Å
Cell c
10.6833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4GaCo3
Co
3.00 · 37.5%
Nd
4.00 · 50.0%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-44.8244
eV
Raw total energy
-44.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
8.0410
Total magnetisation
1.2324
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

NdGa NdCo

Computed at

2023-09-22 19:55:31.227171

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: agm006106563).

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 agm006106563
data_agm006106563
_cell_length_a     4.15080
_cell_length_b     4.18100
_cell_length_c     10.68326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.40245
_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
  Co1 Co 0.00000 0.50000 0.55175 1.00000
  Co2 Co 0.00000 0.00000 0.45928 1.00000
  Co3 Co 0.50000 0.00000 0.93284 1.00000
  Nd1 Nd 0.50000 0.50000 0.36585 1.00000
  Nd2 Nd 0.00000 0.50000 0.84912 1.00000
  Nd3 Nd 0.00000 0.00000 0.13822 1.00000
  Nd4 Nd 0.50000 0.00000 0.64465 1.00000
  Ga1 Ga 0.50000 0.50000 0.05829 1.00000
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