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Sr(Nd2Ga)4

Alexandria ALEX

Alex-ID: agm097654558 · Space group: Pm (#6)

Basic Information

Formula
Sr(Nd2Ga)4
Alex-ID
agm097654558
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
401.13
ų
Cell a
3.7597
Å
Cell b
11.4549
Å
Cell c
10.5676
Å
α angle
61.81
°
β angle
89.99
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Nd2Ga)4
Sr
1.00 · 7.7%
Nd
8.00 · 61.5%
Ga
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-55.6542
eV
Raw total energy
-55.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
13.4309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_639_spg1

Decomposition

Nd5Ga3 Sr Nd

Computed at

2025-06-15 11:27:00

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: agm097654558).

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 agm097654558
data_agm097654558
_cell_length_a     3.75971
_cell_length_b     11.45492
_cell_length_c     10.56762
_cell_angle_alpha  61.80767
_cell_angle_beta   89.99151
_cell_angle_gamma  90.06119
_cell_volume       401.12542
_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
  Sr1 Sr 0.26828 0.93020 0.05129 1.00000
  Nd1 Nd 0.76923 0.22469 0.39287 1.00000
  Nd2 Nd 0.76989 0.66535 0.96713 1.00000
  Nd3 Nd 0.27052 0.53048 0.76195 1.00000
  Nd4 Nd 0.26959 0.23419 0.70422 1.00000
  Nd5 Nd 0.76811 0.79276 0.40961 1.00000
  Nd6 Nd 0.27098 0.55498 0.31084 1.00000
  Nd7 Nd 0.76912 0.24164 0.02832 1.00000
  Nd8 Nd 0.26810 0.88997 0.63402 1.00000
  Ga1 Ga 0.76840 0.00278 0.77009 1.00000
  Ga2 Ga 0.26911 0.41956 0.11149 1.00000
  Ga3 Ga 0.77067 0.47181 0.56116 1.00000
  Ga4 Ga 0.26800 0.04160 0.29703 1.00000
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