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TaMoC

Alexandria ALEX

Alex-ID: agm005690032 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TaMoC
Alex-ID
agm005690032
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
80.25
ų
Cell a
3.0346
Å
Cell b
4.4249
Å
Cell c
5.9980
Å
α angle
90.01
°
β angle
85.16
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMoC
Ta
2.00 · 33.3%
Mo
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-0.1508
eV/atom
Corrected total energy
-64.7203
eV
Raw total energy
-64.7203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
4.7523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7895_spg2

Decomposition

TaMo7 Ta4MoC4 Mo2C

Computed at

2023-06-19 08:09:29.358779

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: agm005690032).

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 agm005690032
data_agm005690032
_cell_length_a     3.03463
_cell_length_b     4.42487
_cell_length_c     5.99800
_cell_angle_alpha  90.01113
_cell_angle_beta   85.16249
_cell_angle_gamma  90.00741
_cell_volume       80.25332
_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 0.19488 0.25002 0.37791 1.00000
  Ta2 Ta 0.80512 0.74998 0.62209 1.00000
  Mo1 Mo 0.27277 0.24997 0.87585 1.00000
  Mo2 Mo 0.72723 0.75003 0.12415 1.00000
  C1 C 0.73841 0.25004 0.12185 1.00000
  C2 C 0.26159 0.74996 0.87815 1.00000
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