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TaReMo

Alexandria ALEX

Alex-ID: agm017185391 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TaReMo
Alex-ID
agm017185391
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
97.47
ų
Cell a
6.9648
Å
Cell b
6.9648
Å
Cell c
4.5066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaReMo
Ta
2.00 · 33.3%
Re
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-71.7078
eV
Raw total energy
-71.7078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0857
eV
DOS at Fermi level
2.4413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

TaMo7 Ta5Re24 TaRe

Computed at

2025-04-16 19:58:09

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: agm017185391).

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 agm017185391
data_agm017185391
_cell_length_a     6.96480
_cell_length_b     6.96480
_cell_length_c     4.50664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.52210
_cell_volume       97.46772
_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 0.41683 0.58317 0.75000 1.00000
  Ta2 Ta 0.58317 0.41683 0.25000 1.00000
  Re1 Re 0.91536 0.08464 0.25000 1.00000
  Re2 Re 0.08464 0.91536 0.75000 1.00000
  Mo1 Mo 0.74847 0.25153 0.75000 1.00000
  Mo2 Mo 0.25153 0.74847 0.25000 1.00000
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