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PmSc2TcN4

Alexandria ALEX

Alex-ID: agm004782151 · Space group: Cmcm (#63)

Basic Information

Formula
PmSc2TcN4
Alex-ID
agm004782151
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.28
ų
Cell a
3.3353
Å
Cell b
5.8743
Å
Cell c
11.0337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc2TcN4
Pm
2.00 · 12.5%
Sc
4.00 · 25.0%
Tc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-1.3428
eV/atom
Corrected total energy
-140.6644
eV
Raw total energy
-140.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
3.3621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

PmTcN2 ScN

Computed at

2023-01-27 22:18:41.438499

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: agm004782151).

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 agm004782151
data_agm004782151
_cell_length_a     3.33526
_cell_length_b     5.87426
_cell_length_c     11.03373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.49241
_cell_volume       207.28107
_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 0.12302 0.24605 0.75000 1.00000
  Pm2 Pm 0.87698 0.75395 0.25000 1.00000
  Sc1 Sc 0.36878 0.73757 0.53717 1.00000
  Sc2 Sc 0.63122 0.26243 0.03717 1.00000
  Sc3 Sc 0.63122 0.26243 0.46283 1.00000
  Sc4 Sc 0.36878 0.73757 0.96283 1.00000
  Tc1 Tc 0.86150 0.72300 0.75000 1.00000
  Tc2 Tc 0.13850 0.27700 0.25000 1.00000
  N1 N 0.25993 0.51987 0.11895 1.00000
  N2 N 0.74007 0.48013 0.61895 1.00000
  N3 N 0.74007 0.48013 0.88105 1.00000
  N4 N 0.25993 0.51987 0.38105 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.44989 0.89979 0.75000 1.00000
  N8 N 0.55011 0.10021 0.25000 1.00000
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