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TiCrB4

Alexandria ALEX

Alex-ID: agm005779746 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
TiCrB4
Alex-ID
agm005779746
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
201.93
ų
Cell a
3.1609
Å
Cell b
5.7573
Å
Cell c
11.0959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrB4
Ti
4.00 · 16.7%
Cr
4.00 · 16.7%
B
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.5870
eV/atom
Corrected total energy
-190.9992
eV
Raw total energy
-190.9992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.6146
Total magnetisation
2.7871
μB

Additional Information

Prototype ID

ABC4_2672_spg55

Decomposition

CrB4 TiB2 CrB

Computed at

2023-07-27 05:16:20.001353

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: agm005779746).

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 agm005779746
data_agm005779746
_cell_length_a     3.16091
_cell_length_b     5.75728
_cell_length_c     11.09588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.92571
_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 0.00000 0.63043 0.35193 1.00000
  Ti2 Ti 0.00000 0.36957 0.64807 1.00000
  Ti3 Ti 0.00000 0.13043 0.14807 1.00000
  Ti4 Ti 0.00000 0.86957 0.85193 1.00000
  Cr1 Cr 0.00000 0.63343 0.08675 1.00000
  Cr2 Cr 0.00000 0.36657 0.91325 1.00000
  Cr3 Cr 0.00000 0.13343 0.41325 1.00000
  Cr4 Cr 0.00000 0.86657 0.58675 1.00000
  B1 B 0.50000 0.79622 0.18770 1.00000
  B2 B 0.50000 0.20378 0.81230 1.00000
  B3 B 0.50000 0.29622 0.31230 1.00000
  B4 B 0.50000 0.70378 0.68770 1.00000
  B5 B 0.50000 0.87029 0.03183 1.00000
  B6 B 0.50000 0.12971 0.96817 1.00000
  B7 B 0.50000 0.37029 0.46817 1.00000
  B8 B 0.50000 0.62971 0.53183 1.00000
  B9 B 0.50000 0.88169 0.44979 1.00000
  B10 B 0.50000 0.11831 0.55021 1.00000
  B11 B 0.50000 0.38169 0.05021 1.00000
  B12 B 0.50000 0.61831 0.94979 1.00000
  B13 B 0.50000 0.98222 0.30298 1.00000
  B14 B 0.50000 0.01778 0.69702 1.00000
  B15 B 0.50000 0.48222 0.19702 1.00000
  B16 B 0.50000 0.51778 0.80298 1.00000
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