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SmTm2(GaNi)3

Alexandria ALEX

Alex-ID: agm032111970 · Space group: Amm2 (#38)

Basic Information

Formula
SmTm2(GaNi)3
Alex-ID
agm032111970
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
160.87
ų
Cell a
6.9457
Å
Cell b
6.9457
Å
Cell c
3.8542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm2(GaNi)3
Sm
1.00 · 11.1%
Tm
2.00 · 22.2%
Ga
3.00 · 33.3%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.6224
eV/atom
Corrected total energy
-45.7081
eV
Raw total energy
-45.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.3165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

TmGaNi SmGaNi

Computed at

2025-02-28 01:57:58

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: agm032111970).

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 agm032111970
data_agm032111970
_cell_length_a     6.94574
_cell_length_b     6.94574
_cell_length_c     3.85417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.09537
_cell_volume       160.87216
_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
  Sm1 Sm 0.41520 0.41520 0.00000 1.00000
  Tm1 Tm 0.00098 0.58820 0.00000 1.00000
  Tm2 Tm 0.58820 0.00098 0.00000 1.00000
  Ga1 Ga 0.76081 0.76081 0.50000 1.00000
  Ga2 Ga 0.99554 0.24199 0.50000 1.00000
  Ga3 Ga 0.24199 0.99554 0.50000 1.00000
  Ni1 Ni 0.33082 0.67190 0.50000 1.00000
  Ni2 Ni 0.67190 0.33082 0.50000 1.00000
  Ni3 Ni 0.99427 0.99427 0.00000 1.00000
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