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Zr3Ti3P2

Alexandria ALEX

Alex-ID: agm005240341 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Zr3Ti3P2
Alex-ID
agm005240341
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
150.28
ų
Cell a
3.5792
Å
Cell b
3.7263
Å
Cell c
11.2679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ti3P2
Zr
3.00 · 37.5%
Ti
3.00 · 37.5%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-64.5740
eV
Raw total energy
-64.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.7422
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B3C3_176_spg25

Decomposition

ZrTi2P ZrTiP Zr

Computed at

2023-04-21 02:09:47.030740

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: agm005240341).

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 agm005240341
data_agm005240341
_cell_length_a     3.57920
_cell_length_b     3.72630
_cell_length_c     11.26787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.28150
_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 0.50000 0.00000 0.00025 1.00000
  Zr2 Zr 0.00000 0.00000 0.61867 1.00000
  Zr3 Zr 0.50000 0.00000 0.31500 1.00000
  Ti1 Ti 0.50000 0.50000 0.78077 1.00000
  Ti2 Ti 0.00000 0.50000 0.40489 1.00000
  Ti3 Ti 0.00000 0.50000 0.16464 1.00000
  P1 P 0.00000 0.50000 0.93736 1.00000
  P2 P 0.50000 0.50000 0.55619 1.00000
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