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Sm2HoTmIn4

Alexandria ALEX

Alex-ID: agm048508378 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm2HoTmIn4
Alex-ID
agm048508378
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.74
ų
Cell a
5.3376
Å
Cell b
5.3376
Å
Cell c
7.5725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoTmIn4
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4686
eV/atom
Corrected total energy
-33.1905
eV
Raw total energy
-33.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
3.6073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_926_spg8

Decomposition

Sm2HoTmIn4

Computed at

2024-11-07 19:21:37.757368

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: agm048508378).

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 agm048508378
data_agm048508378
_cell_length_a     5.33755
_cell_length_b     5.33755
_cell_length_c     7.57254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.73740
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.26055 1.00000
  In2 In 0.00000 0.50000 0.73945 1.00000
  In3 In 0.50000 0.00000 0.26055 1.00000
  In4 In 0.50000 0.00000 0.73945 1.00000
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