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PmTi2(CrN2)3

Alexandria ALEX

Alex-ID: agm033837593 · Space group: C2/m (#12)

Basic Information

Formula
PmTi2(CrN2)3
Alex-ID
agm033837593
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.22
ų
Cell a
6.7939
Å
Cell b
6.7939
Å
Cell c
6.1245
Å
α angle
80.36
°
β angle
80.36
°
γ angle
26.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTi2(CrN2)3
Pm
1.00 · 8.3%
Ti
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
-1.0825
eV/atom
Corrected total energy
-110.1151
eV
Raw total energy
-110.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
4.7410
Total magnetisation
6.9952
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PmN TiN CrN

Computed at

2024-08-13 18:15:26.002400

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: agm033837593).

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 agm033837593
data_agm033837593
_cell_length_a     6.79390
_cell_length_b     6.79390
_cell_length_c     6.12449
_cell_angle_alpha  80.35955
_cell_angle_beta   80.35955
_cell_angle_gamma  26.49147
_cell_volume       124.21698
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66902 0.66902 0.65295 1.00000
  Ti2 Ti 0.33098 0.33098 0.34705 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.67156 0.67156 0.18229 1.00000
  Cr3 Cr 0.32844 0.32844 0.81771 1.00000
  N1 N 0.18015 0.18015 0.90307 1.00000
  N2 N 0.83538 0.83538 0.59186 1.00000
  N3 N 0.81985 0.81985 0.09693 1.00000
  N4 N 0.49414 0.49414 0.28847 1.00000
  N5 N 0.50586 0.50586 0.71153 1.00000
  N6 N 0.16462 0.16462 0.40814 1.00000
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