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Tm4IrOs

Alexandria ALEX

Alex-ID: agm003746022 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm4IrOs
Alex-ID
agm003746022
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
308.62
ų
Cell a
6.7572
Å
Cell b
6.7575
Å
Cell c
6.7590
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4IrOs
Tm
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-81.3674
eV
Raw total energy
-81.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Tm5Os2 Tm5Ir3 TmOs2

Computed at

2022-04-19 08:06:00.396839

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: agm003746022).

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 agm003746022
data_agm003746022
_cell_length_a     6.75717
_cell_length_b     6.75746
_cell_length_c     6.75901
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85586
_cell_angle_gamma  90.00000
_cell_volume       308.62436
_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 0.82552 0.67395 0.17216 1.00000
  Tm2 Tm 0.67448 0.17395 0.82784 1.00000
  Tm3 Tm 0.32551 0.32486 0.32275 1.00000
  Tm4 Tm 0.17449 0.82486 0.67725 1.00000
  Tm5 Tm 0.17448 0.32605 0.82784 1.00000
  Tm6 Tm 0.32552 0.82605 0.17216 1.00000
  Tm7 Tm 0.67449 0.67514 0.67725 1.00000
  Tm8 Tm 0.82551 0.17514 0.32275 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
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