Navigation

HEAS Data Platform · Materials Science Database

CeNd7Ga4

Alexandria ALEX

Alex-ID: agm003667059 · Space group: C2/m (#12)

Basic Information

Formula
CeNd7Ga4
Alex-ID
agm003667059
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.12
ų
Cell a
5.5884
Å
Cell b
9.2797
Å
Cell c
7.5323
Å
α angle
77.06
°
β angle
68.23
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd7Ga4
Ce
1.00 · 8.3%
Nd
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-53.7793
eV
Raw total energy
-53.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.9924
Total magnetisation
1.1519
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Nd5Ga3 Ce Nd

Computed at

2022-04-08 23:05:58.154849

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: agm003667059).

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 agm003667059
data_agm003667059
_cell_length_a     5.58835
_cell_length_b     9.27971
_cell_length_c     7.53232
_cell_angle_alpha  77.06066
_cell_angle_beta   68.22528
_cell_angle_gamma  72.47597
_cell_volume       343.11947
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.79541 0.88238 0.52679 1.00000
  Nd2 Nd 0.20459 0.11762 0.47321 1.00000
  Nd3 Nd 0.06564 0.61029 0.25843 1.00000
  Nd4 Nd 0.93436 0.38971 0.74157 1.00000
  Nd5 Nd 0.29230 0.64891 0.76648 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.70770 0.35109 0.23352 1.00000
  Ga1 Ga 0.55249 0.24458 0.65045 1.00000
  Ga2 Ga 0.44751 0.75542 0.34955 1.00000
  Ga3 Ga 0.67741 0.66910 0.97607 1.00000
  Ga4 Ga 0.32259 0.33090 0.02393 1.00000
Get direct link