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TaTi(MoC2)2

Alexandria ALEX

Alex-ID: agm049110352 · Space group: Imma (#74)

Basic Information

Formula
TaTi(MoC2)2
Alex-ID
agm049110352
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
169.50
ų
Cell a
6.2110
Å
Cell b
6.2110
Å
Cell c
6.2110
Å
α angle
120.09
°
β angle
119.84
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi(MoC2)2
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
Mo
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.3096
eV/atom
Corrected total energy
-161.5649
eV
Raw total energy
-161.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TaTiC2 C Mo2C

Computed at

2024-08-07 15:42:30.432484

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: agm049110352).

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 agm049110352
data_agm049110352
_cell_length_a     6.21100
_cell_length_b     6.21100
_cell_length_c     6.21100
_cell_angle_alpha  120.09282
_cell_angle_beta   119.84433
_cell_angle_gamma  90.05457
_cell_volume       169.50144
_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 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  Mo4 Mo 0.00000 0.00000 0.00000 1.00000
  C1 C 0.75415 0.75007 0.00408 1.00000
  C2 C 0.24600 0.75007 0.49592 1.00000
  C3 C 0.75400 0.24993 0.50408 1.00000
  C4 C 0.24585 0.24993 0.99592 1.00000
  C5 C 0.75231 0.75234 0.50003 1.00000
  C6 C 0.75231 0.25228 0.99997 1.00000
  C7 C 0.24769 0.74772 0.00003 1.00000
  C8 C 0.24769 0.24766 0.49997 1.00000
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