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Tm4AgOs

Alexandria ALEX

Alex-ID: agm005806698 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Tm4AgOs
Alex-ID
agm005806698
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
593.89
ų
Cell a
9.4350
Å
Cell b
9.4350
Å
Cell c
9.4350
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4AgOs
Tm
16.00 · 66.7%
Ag
4.00 · 16.7%
Os
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2829
eV/atom
Corrected total energy
-134.6566
eV
Raw total energy
-134.6565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
28.1803
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Tm3Os TmAg

Computed at

2023-07-26 21:54:22.857863

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: agm005806698).

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 agm005806698
data_agm005806698
_cell_length_a     9.43497
_cell_length_b     9.43497
_cell_length_c     9.43497
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       593.89123
_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 0.40054 0.40054 0.40054 1.00000
  Tm2 Tm 0.79837 0.40054 0.40054 1.00000
  Tm3 Tm 0.40054 0.79837 0.40054 1.00000
  Tm4 Tm 0.40054 0.40054 0.79837 1.00000
  Tm5 Tm 0.56005 0.56005 0.93995 1.00000
  Tm6 Tm 0.93995 0.93995 0.56005 1.00000
  Tm7 Tm 0.56005 0.93995 0.56005 1.00000
  Tm8 Tm 0.93995 0.56005 0.93995 1.00000
  Tm9 Tm 0.93995 0.56005 0.56005 1.00000
  Tm10 Tm 0.56005 0.93995 0.93995 1.00000
  Tm11 Tm 0.19205 0.19205 0.80795 1.00000
  Tm12 Tm 0.80795 0.80795 0.19205 1.00000
  Tm13 Tm 0.19205 0.80795 0.19205 1.00000
  Tm14 Tm 0.80795 0.19205 0.80795 1.00000
  Tm15 Tm 0.80795 0.19205 0.19205 1.00000
  Tm16 Tm 0.19205 0.80795 0.80795 1.00000
  Ag1 Ag 0.16768 0.16768 0.16768 1.00000
  Ag2 Ag 0.49697 0.16768 0.16768 1.00000
  Ag3 Ag 0.16768 0.49696 0.16768 1.00000
  Ag4 Ag 0.16768 0.16768 0.49696 1.00000
  Os1 Os 0.60953 0.60953 0.60953 1.00000
  Os2 Os 0.17141 0.60953 0.60953 1.00000
  Os3 Os 0.60953 0.17141 0.60953 1.00000
  Os4 Os 0.60953 0.60953 0.17141 1.00000
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