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ZrTiP

Alexandria ALEX

Alex-ID: agm005673315 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTiP
Alex-ID
agm005673315
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.82
ų
Cell a
3.6016
Å
Cell b
6.8858
Å
Cell c
12.0088
Å
α angle
90.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiP
Zr
6.00 · 33.3%
Ti
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.1690
eV/atom
Corrected total energy
-152.1598
eV
Raw total energy
-152.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.2666
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

ZrTiP

Computed at

2023-06-18 06:44:07.961010

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: agm005673315).

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 agm005673315
data_agm005673315
_cell_length_a     3.60162
_cell_length_b     6.88584
_cell_length_c     12.00881
_cell_angle_alpha  90.03325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.82028
_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
  Zr1 Zr 0.75000 0.53584 0.38132 1.00000
  Zr2 Zr 0.25000 0.96292 0.71606 1.00000
  Zr3 Zr 0.75000 0.03708 0.28394 1.00000
  Zr4 Zr 0.75000 0.64653 0.08581 1.00000
  Zr5 Zr 0.25000 0.46416 0.61868 1.00000
  Zr6 Zr 0.25000 0.35347 0.91419 1.00000
  Ti1 Ti 0.25000 0.99332 0.08814 1.00000
  Ti2 Ti 0.25000 0.86359 0.45767 1.00000
  Ti3 Ti 0.75000 0.63460 0.79775 1.00000
  Ti4 Ti 0.75000 0.13641 0.54233 1.00000
  Ti5 Ti 0.25000 0.36540 0.20225 1.00000
  Ti6 Ti 0.75000 0.00668 0.91186 1.00000
  P1 P 0.25000 0.75420 0.92360 1.00000
  P2 P 0.75000 0.26340 0.74973 1.00000
  P3 P 0.75000 0.75776 0.58960 1.00000
  P4 P 0.75000 0.24580 0.07640 1.00000
  P5 P 0.25000 0.24224 0.41040 1.00000
  P6 P 0.25000 0.73660 0.25027 1.00000
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