Navigation

HEAS Data Platform · Materials Science Database

Ce(Nd2Ga)3

Alexandria ALEX

Alex-ID: agm003576352 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce(Nd2Ga)3
Alex-ID
agm003576352
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
601.03
ų
Cell a
7.2926
Å
Cell b
9.3767
Å
Cell c
9.3767
Å
α angle
110.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Nd2Ga)3
Ce
2.00 · 10.0%
Nd
12.00 · 60.0%
Ga
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-91.2795
eV
Raw total energy
-91.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.3831
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

Nd5Ga3 Ce Nd

Computed at

2022-03-29 05:54:45.875967

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: agm003576352).

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 agm003576352
data_agm003576352
_cell_length_a     7.29259
_cell_length_b     9.37669
_cell_length_c     9.37669
_cell_angle_alpha  110.38504
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       601.02602
_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
  Ce1 Ce 0.08286 0.17906 0.82094 1.00000
  Ce2 Ce 0.58286 0.82094 0.17906 1.00000
  Nd1 Nd 0.11753 0.75227 0.68223 1.00000
  Nd2 Nd 0.61753 0.68223 0.75227 1.00000
  Nd3 Nd 0.26243 0.51462 0.90621 1.00000
  Nd4 Nd 0.76243 0.90621 0.51462 1.00000
  Nd5 Nd 0.28541 0.95726 0.04274 1.00000
  Nd6 Nd 0.65218 0.28745 0.71255 1.00000
  Nd7 Nd 0.15218 0.71255 0.28745 1.00000
  Nd8 Nd 0.78541 0.04274 0.95726 1.00000
  Nd9 Nd 0.26243 0.09379 0.48538 1.00000
  Nd10 Nd 0.76243 0.48538 0.09379 1.00000
  Nd11 Nd 0.11753 0.31777 0.24773 1.00000
  Nd12 Nd 0.61753 0.24773 0.31777 1.00000
  Ga1 Ga 0.43599 0.99725 0.74061 1.00000
  Ga2 Ga 0.93599 0.74061 0.99725 1.00000
  Ga3 Ga 0.33301 0.43630 0.56370 1.00000
  Ga4 Ga 0.83301 0.56370 0.43630 1.00000
  Ga5 Ga 0.93599 0.00275 0.25939 1.00000
  Ga6 Ga 0.43599 0.25939 0.00275 1.00000
Get direct link