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Tm4IrOs

Alexandria ALEX

Alex-ID: agm005808719 · Space group: C2/c (#15)

Basic Information

Formula
Tm4IrOs
Alex-ID
agm005808719
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.24
ų
Cell a
6.2338
Å
Cell b
7.4677
Å
Cell c
7.7452
Å
α angle
114.39
°
β angle
108.63
°
γ angle
99.90
°

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
0.0086
eV/atom
Formation energy
-0.5658
eV/atom
Corrected total energy
-82.7431
eV
Raw total energy
-82.7431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
7.6475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

Tm5Os2 Tm5Ir3 TmOs2

Computed at

2023-07-31 14:16:11.594671

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: agm005808719).

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 agm005808719
data_agm005808719
_cell_length_a     6.23376
_cell_length_b     7.46771
_cell_length_c     7.74520
_cell_angle_alpha  114.38631
_cell_angle_beta   108.63451
_cell_angle_gamma  99.90157
_cell_volume       291.24303
_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 0.00757 0.24313 0.87774 1.00000
  Tm2 Tm 0.78892 0.69584 0.64793 1.00000
  Tm3 Tm 0.37017 0.63460 0.87774 1.00000
  Tm4 Tm 0.35901 0.95209 0.64793 1.00000
  Tm5 Tm 0.64099 0.04791 0.35207 1.00000
  Tm6 Tm 0.62983 0.36540 0.12226 1.00000
  Tm7 Tm 0.21108 0.30416 0.35207 1.00000
  Tm8 Tm 0.99243 0.75687 0.12226 1.00000
  Ir1 Ir 0.38586 0.63586 0.27171 1.00000
  Ir2 Ir 0.61414 0.36414 0.72829 1.00000
  Os1 Os 0.24908 0.99908 0.99816 1.00000
  Os2 Os 0.75092 0.00092 0.00184 1.00000
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