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Ta6SnMo

Alexandria ALEX

Alex-ID: agm005809549 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta6SnMo
Alex-ID
agm005809549
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
583.40
ų
Cell a
6.7389
Å
Cell b
7.4121
Å
Cell c
13.1128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6SnMo
Ta
24.00 · 75.0%
Sn
4.00 · 12.5%
Mo
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-344.9084
eV
Raw total energy
-344.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
26.5210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_18_spg65

Decomposition

Ta5Mo2 Ta3Sn Ta

Computed at

2023-07-25 00:15:44.816524

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: agm005809549).

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 agm005809549
data_agm005809549
_cell_length_a     6.73895
_cell_length_b     7.41214
_cell_length_c     13.11279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.03844
_cell_volume       583.39591
_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 0.24491 0.48982 0.74751 1.00000
  Ta2 Ta 0.38955 0.26036 0.87892 1.00000
  Ta3 Ta 0.61045 0.73964 0.87892 1.00000
  Ta4 Ta 0.75509 0.51018 0.74751 1.00000
  Ta5 Ta 0.87081 0.26036 0.87892 1.00000
  Ta6 Ta 0.12919 0.73964 0.87892 1.00000
  Ta7 Ta 0.50000 0.00000 0.50000 1.00000
  Ta8 Ta 0.61503 0.75942 0.62947 1.00000
  Ta9 Ta 0.85561 0.24058 0.62947 1.00000
  Ta10 Ta 0.24491 0.48982 0.25249 1.00000
  Ta11 Ta 0.38497 0.24058 0.37053 1.00000
  Ta12 Ta 0.61503 0.75942 0.37053 1.00000
  Ta13 Ta 0.75509 0.51018 0.25249 1.00000
  Ta14 Ta 0.85561 0.24058 0.37053 1.00000
  Ta15 Ta 0.14439 0.75942 0.37053 1.00000
  Ta16 Ta 0.50000 0.00000 0.00000 1.00000
  Ta17 Ta 0.61045 0.73964 0.12108 1.00000
  Ta18 Ta 0.87081 0.26036 0.12108 1.00000
  Ta19 Ta 0.00000 0.00000 0.50000 1.00000
  Ta20 Ta 0.14439 0.75942 0.62947 1.00000
  Ta21 Ta 0.38497 0.24058 0.62947 1.00000
  Ta22 Ta 0.00000 0.00000 0.00000 1.00000
  Ta23 Ta 0.12919 0.73964 0.12108 1.00000
  Ta24 Ta 0.38955 0.26036 0.12108 1.00000
  Sn1 Sn 0.23941 0.47882 0.50000 1.00000
  Sn2 Sn 0.76059 0.52118 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.75728 1.00000
  Sn4 Sn 0.00000 0.00000 0.24272 1.00000
  Mo1 Mo 0.24711 0.49422 0.00000 1.00000
  Mo2 Mo 0.75289 0.50578 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.75369 1.00000
  Mo4 Mo 0.50000 0.00000 0.24631 1.00000
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