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Tm3ScIr3

Alexandria ALEX

Alex-ID: agm005992599 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3ScIr3
Alex-ID
agm005992599
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
298.61
ų
Cell a
6.8229
Å
Cell b
6.8229
Å
Cell c
6.4190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScIr3
Tm
6.00 · 42.9%
Sc
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.8030
eV/atom
Corrected total energy
-103.8995
eV
Raw total energy
-103.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tm5Ir3 TmSc2Ir3

Computed at

2023-08-07 20:51:33.287205

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: agm005992599).

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 agm005992599
data_agm005992599
_cell_length_a     6.82291
_cell_length_b     6.82291
_cell_length_c     6.41905
_cell_angle_alpha  89.99747
_cell_angle_beta   89.99748
_cell_angle_gamma  87.83348
_cell_volume       298.60663
_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
  Tm1 Tm 0.24643 0.24643 0.49995 1.00000
  Tm2 Tm 0.24657 0.75343 0.50000 1.00000
  Tm3 Tm 0.75343 0.24657 0.50000 1.00000
  Tm4 Tm 0.26382 0.73618 1.00000 1.00000
  Tm5 Tm 0.73618 0.26382 0.00000 1.00000
  Tm6 Tm 0.75357 0.75357 0.50005 1.00000
  Sc1 Sc 0.22667 0.22667 0.99999 1.00000
  Sc2 Sc 0.77333 0.77333 0.00001 1.00000
  Ir1 Ir 0.00002 0.00002 0.75455 1.00000
  Ir2 Ir 0.50001 1.00000 0.24259 1.00000
  Ir3 Ir 1.00000 0.50001 0.24259 1.00000
  Ir4 Ir 0.49999 0.00000 0.75741 1.00000
  Ir5 Ir 0.00000 0.49999 0.75741 1.00000
  Ir6 Ir 0.99998 0.99998 0.24545 1.00000
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