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Pm2TiNi3As4

Alexandria ALEX

Alex-ID: agm004514014 · Space group: P-4m2 (#115)

Basic Information

Formula
Pm2TiNi3As4
Alex-ID
agm004514014
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
175.91
ų
Cell a
4.1989
Å
Cell b
4.1989
Å
Cell c
9.9778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TiNi3As4
Pm
2.00 · 20.0%
Ti
1.00 · 10.0%
Ni
3.00 · 30.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.8314
eV/atom
Corrected total energy
-61.6600
eV
Raw total energy
-61.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
6.9027
Total magnetisation
0.4864
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pm(NiAs)2 PmAs TiNiAs

Computed at

2022-06-22 19:29:27.184791

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: agm004514014).

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 agm004514014
data_agm004514014
_cell_length_a     4.19886
_cell_length_b     4.19886
_cell_length_c     9.97779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.91289
_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
  Pm1 Pm 0.50000 0.00000 0.23190 1.00000
  Pm2 Pm 0.00000 0.50000 0.76810 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.88512 1.00000
  Ni3 Ni 0.00000 0.50000 0.11488 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.64448 1.00000
  As4 As 0.00000 0.50000 0.35552 1.00000
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