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TaReMo3

Alexandria ALEX

Alex-ID: agm005873370 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TaReMo3
Alex-ID
agm005873370
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.84
ų
Cell a
4.7887
Å
Cell b
5.3182
Å
Cell c
13.5601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaReMo3
Ta
4.00 · 20.0%
Re
4.00 · 20.0%
Mo
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3923
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-222.7586
eV
Raw total energy
-222.7586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
14.6245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8259_spg15

Decomposition

TaMo7 Ta5Re24 TaRe

Computed at

2023-07-04 20:16:28.702159

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: agm005873370).

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 agm005873370
data_agm005873370
_cell_length_a     4.78874
_cell_length_b     5.31816
_cell_length_c     13.56014
_cell_angle_alpha  89.99869
_cell_angle_beta   90.00006
_cell_angle_gamma  72.21465
_cell_volume       328.83528
_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 0.25000 0.25001 0.05225 1.00000
  Ta2 Ta 0.75000 0.74999 0.94775 1.00000
  Ta3 Ta 0.25000 0.75000 0.44772 1.00000
  Ta4 Ta 0.75000 0.25000 0.55228 1.00000
  Re1 Re 0.25015 0.50010 0.24998 1.00000
  Re2 Re 0.74985 0.49990 0.75002 1.00000
  Re3 Re 0.24985 0.99990 0.24998 1.00000
  Re4 Re 0.75015 0.00010 0.75002 1.00000
  Mo1 Mo 0.25000 0.25000 0.44871 1.00000
  Mo2 Mo 0.75000 0.75000 0.55129 1.00000
  Mo3 Mo 0.25000 0.75000 0.05125 1.00000
  Mo4 Mo 0.75000 0.25000 0.94875 1.00000
  Mo5 Mo 0.74006 0.50347 0.14924 1.00000
  Mo6 Mo 0.25994 0.49653 0.85076 1.00000
  Mo7 Mo 0.76017 0.49634 0.35082 1.00000
  Mo8 Mo 0.73983 0.00367 0.35081 1.00000
  Mo9 Mo 0.23983 0.50366 0.64918 1.00000
  Mo10 Mo 0.26017 0.99633 0.64919 1.00000
  Mo11 Mo 0.75994 0.99651 0.14924 1.00000
  Mo12 Mo 0.24006 0.00349 0.85076 1.00000
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