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NdSmGePt

Alexandria ALEX

Alex-ID: agm005204591 · Space group: Amm2 (#38)

Basic Information

Formula
NdSmGePt
Alex-ID
agm005204591
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
98.71
ų
Cell a
4.0978
Å
Cell b
4.3110
Å
Cell c
5.9516
Å
α angle
90.00
°
β angle
110.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmGePt
Nd
1.00 · 25.0%
Sm
1.00 · 25.0%
Ge
1.00 · 25.0%
Pt
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.9885
eV/atom
Corrected total energy
-24.1555
eV
Raw total energy
-24.1555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
2.1424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_24_spg38

Decomposition

SmPt NdGe

Computed at

2022-07-10 12:14:32.512705

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: agm005204591).

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 agm005204591
data_agm005204591
_cell_length_a     4.09777
_cell_length_b     4.31105
_cell_length_c     5.95161
_cell_angle_alpha  90.00000
_cell_angle_beta   110.13646
_cell_angle_gamma  90.00000
_cell_volume       98.71274
_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 0.14135 0.00000 0.28270 1.00000
  Sm1 Sm 0.86423 0.50000 0.72846 1.00000
  Ge1 Ge 0.57825 0.50000 0.15651 1.00000
  Pt1 Pt 0.41617 0.00000 0.83233 1.00000
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