Navigation

HEAS Data Platform · Materials Science Database

Ti2Cr6BAs

Alexandria ALEX

Alex-ID: agm013207073 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ti2Cr6BAs
Alex-ID
agm013207073
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
273.67
ų
Cell a
4.9445
Å
Cell b
6.9895
Å
Cell c
7.9189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cr6BAs
Ti
4.00 · 20.0%
Cr
12.00 · 60.0%
B
2.00 · 10.0%
As
2.00 · 10.0%

Energy & Stability

Energy above hull
0.6338
eV/atom
Formation energy
0.2414
eV/atom
Corrected total energy
-164.8853
eV
Raw total energy
-164.8853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ti12As7 Ti2Cr3B4 Ti4As3 Cr

Computed at

2024-06-28 21:17:38.975978

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: agm013207073).

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 agm013207073
data_agm013207073
_cell_length_a     4.94450
_cell_length_b     6.98948
_cell_length_c     7.91890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.67328
_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 0.12583 0.80624 1.00000
  Ti2 Ti 0.00000 0.87417 0.30624 1.00000
  Ti3 Ti 0.50000 0.12583 0.19376 1.00000
  Ti4 Ti 0.00000 0.87417 0.69376 1.00000
  Cr1 Cr 0.50000 0.60029 0.74944 1.00000
  Cr2 Cr 0.50000 0.60029 0.25056 1.00000
  Cr3 Cr 0.00000 0.39971 0.75056 1.00000
  Cr4 Cr 0.00000 0.39971 0.24944 1.00000
  Cr5 Cr 0.25598 0.42257 0.00000 1.00000
  Cr6 Cr 0.74402 0.42257 0.00000 1.00000
  Cr7 Cr 0.22009 0.83062 0.00000 1.00000
  Cr8 Cr 0.77991 0.83062 0.00000 1.00000
  Cr9 Cr 0.72009 0.16938 0.50000 1.00000
  Cr10 Cr 0.27991 0.16938 0.50000 1.00000
  Cr11 Cr 0.24402 0.57743 0.50000 1.00000
  Cr12 Cr 0.75598 0.57743 0.50000 1.00000
  B1 B 0.50000 0.64028 0.00000 1.00000
  B2 B 0.00000 0.35972 0.50000 1.00000
  As1 As 0.00000 0.13151 0.00000 1.00000
  As2 As 0.50000 0.86849 0.50000 1.00000
Get direct link