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TiCrP

Alexandria ALEX

Alex-ID: agm016877333 · Space group: P2_1/m (#11)

Basic Information

Formula
TiCrP
Alex-ID
agm016877333
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.81
ų
Cell a
3.2617
Å
Cell b
6.4192
Å
Cell c
11.0720
Å
α angle
90.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrP
Ti
6.00 · 33.3%
Cr
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.9164
eV/atom
Corrected total energy
-154.0651
eV
Raw total energy
-154.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
15.1451
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

TiCrP

Computed at

2024-11-01 02:09:05.262675

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: agm016877333).

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 agm016877333
data_agm016877333
_cell_length_a     3.26168
_cell_length_b     6.41923
_cell_length_c     11.07200
_cell_angle_alpha  90.46776
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.81210
_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 0.25000 0.04130 0.61471 1.00000
  Ti2 Ti 0.75000 0.46590 0.28214 1.00000
  Ti3 Ti 0.25000 0.53410 0.71786 1.00000
  Ti4 Ti 0.25000 0.14694 0.91748 1.00000
  Ti5 Ti 0.75000 0.95870 0.38529 1.00000
  Ti6 Ti 0.75000 0.85306 0.08252 1.00000
  Cr1 Cr 0.75000 0.49111 0.91322 1.00000
  Cr2 Cr 0.75000 0.36337 0.54322 1.00000
  Cr3 Cr 0.25000 0.13216 0.20649 1.00000
  Cr4 Cr 0.25000 0.63663 0.45678 1.00000
  Cr5 Cr 0.75000 0.86784 0.79351 1.00000
  Cr6 Cr 0.25000 0.50889 0.08678 1.00000
  P1 P 0.75000 0.25154 0.08065 1.00000
  P2 P 0.25000 0.76353 0.25011 1.00000
  P3 P 0.25000 0.25792 0.40869 1.00000
  P4 P 0.25000 0.74846 0.91935 1.00000
  P5 P 0.75000 0.74208 0.59131 1.00000
  P6 P 0.75000 0.23647 0.74989 1.00000
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