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TaCr9Os2

Alexandria ALEX

Alex-ID: agm044936438 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TaCr9Os2
Alex-ID
agm044936438
Elements
3
Sites
24
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
310.01
ų
Cell a
8.0397
Å
Cell b
8.0397
Å
Cell c
4.7962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr9Os2
Ta
2.00 · 8.3%
Cr
18.00 · 75.0%
Os
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
0.1438
eV/atom
Corrected total energy
-238.3950
eV
Raw total energy
-238.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.7363
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C9_14_spg127

Decomposition

CrOs3 Ta2CrOs Cr

Computed at

2024-10-15 09:58:46.587799

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: agm044936438).

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 agm044936438
data_agm044936438
_cell_length_a     8.03969
_cell_length_b     8.03969
_cell_length_c     4.79616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.00756
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.70472 0.56227 0.50000 1.00000
  Cr4 Cr 0.29528 0.43773 0.50000 1.00000
  Cr5 Cr 0.20472 0.93773 0.50000 1.00000
  Cr6 Cr 0.79528 0.06227 0.50000 1.00000
  Cr7 Cr 0.43773 0.70472 0.50000 1.00000
  Cr8 Cr 0.56227 0.29528 0.50000 1.00000
  Cr9 Cr 0.06227 0.20472 0.50000 1.00000
  Cr10 Cr 0.93773 0.79528 0.50000 1.00000
  Cr11 Cr 0.82499 0.32499 0.77251 1.00000
  Cr12 Cr 0.17501 0.67501 0.77251 1.00000
  Cr13 Cr 0.32499 0.17501 0.77251 1.00000
  Cr14 Cr 0.67501 0.82499 0.77251 1.00000
  Cr15 Cr 0.17501 0.67501 0.22749 1.00000
  Cr16 Cr 0.82499 0.32499 0.22749 1.00000
  Cr17 Cr 0.67501 0.82499 0.22749 1.00000
  Cr18 Cr 0.32499 0.17501 0.22749 1.00000
  Os1 Os 0.62470 0.12470 0.00000 1.00000
  Os2 Os 0.37530 0.87530 0.00000 1.00000
  Os3 Os 0.12470 0.37530 0.00000 1.00000
  Os4 Os 0.87530 0.62470 0.00000 1.00000
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