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TiNb(CrC2)2

Alexandria ALEX

Alex-ID: agm034736596 · Space group: Imma (#74)

Basic Information

Formula
TiNb(CrC2)2
Alex-ID
agm034736596
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
155.64
ų
Cell a
6.0363
Å
Cell b
6.0363
Å
Cell c
6.0363
Å
α angle
120.26
°
β angle
119.64
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb(CrC2)2
Ti
2.00 · 12.5%
Nb
2.00 · 12.5%
Cr
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-151.6112
eV
Raw total energy
-151.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.3694
Total magnetisation
4.9638
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ti2NbC3 Nb6C5 C Cr3C2

Computed at

2024-08-07 15:44:08.281796

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: agm034736596).

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 agm034736596
data_agm034736596
_cell_length_a     6.03631
_cell_length_b     6.03631
_cell_length_c     6.03631
_cell_angle_alpha  120.26410
_cell_angle_beta   119.63675
_cell_angle_gamma  90.08674
_cell_volume       155.63544
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  C1 C 0.24878 0.25706 0.99172 1.00000
  C2 C 0.76534 0.25706 0.50828 1.00000
  C3 C 0.23466 0.74294 0.49172 1.00000
  C4 C 0.75122 0.74294 0.00828 1.00000
  C5 C 0.24562 0.26066 0.51504 1.00000
  C6 C 0.24562 0.73058 0.98496 1.00000
  C7 C 0.75438 0.26942 0.01504 1.00000
  C8 C 0.75438 0.73934 0.48496 1.00000
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