Navigation

HEAS Data Platform · Materials Science Database

Tm2Si2OsRh

Alexandria ALEX

Alex-ID: agm060147015 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Tm2Si2OsRh
Alex-ID
agm060147015
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
210.98
ų
Cell a
4.2538
Å
Cell b
6.8477
Å
Cell c
7.2430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Si2OsRh
Tm
4.00 · 33.3%
Si
4.00 · 33.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9304
eV/atom
Corrected total energy
-87.9048
eV
Raw total energy
-87.9048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

Tm2Si2OsRh

Computed at

2024-10-02 05:05:14.457744

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: agm060147015).

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 agm060147015
data_agm060147015
_cell_length_a     4.25379
_cell_length_b     6.84766
_cell_length_c     7.24303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.97876
_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 0.00000 0.50388 0.06343 1.00000
  Tm2 Tm 0.00000 0.00388 0.93657 1.00000
  Tm3 Tm 0.50000 0.49292 0.43755 1.00000
  Tm4 Tm 0.50000 0.99292 0.56245 1.00000
  Si1 Si 0.00000 0.20247 0.35302 1.00000
  Si2 Si 0.00000 0.70247 0.64698 1.00000
  Si3 Si 0.50000 0.80070 0.13408 1.00000
  Si4 Si 0.50000 0.30070 0.86592 1.00000
  Os1 Os 0.50000 0.15585 0.18442 1.00000
  Os2 Os 0.50000 0.65585 0.81558 1.00000
  Rh1 Rh 0.00000 0.84417 0.31681 1.00000
  Rh2 Rh 0.00000 0.34417 0.68319 1.00000
Get direct link