Navigation

HEAS Data Platform · Materials Science Database

Sm3Ta(CrN2)4

Alexandria ALEX

Alex-ID: agm044012213 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Ta(CrN2)4
Alex-ID
agm044012213
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.50
ų
Cell a
6.2605
Å
Cell b
6.2605
Å
Cell c
6.2605
Å
α angle
63.12
°
β angle
63.12
°
γ angle
63.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ta(CrN2)4
Sm
3.00 · 18.8%
Ta
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
-0.9641
eV/atom
Corrected total energy
-143.5625
eV
Raw total energy
-143.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
2.9672
Total magnetisation
10.5261
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm(TaN2)2 Cr2N SmN CrN

Computed at

2024-08-13 18:07:41.912789

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: agm044012213).

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 agm044012213
data_agm044012213
_cell_length_a     6.26050
_cell_length_b     6.26050
_cell_length_c     6.26050
_cell_angle_alpha  63.11580
_cell_angle_beta   63.11580
_cell_angle_gamma  63.11580
_cell_volume       185.49623
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24532 0.24532 0.78643 1.00000
  N2 N 0.24532 0.78643 0.24532 1.00000
  N3 N 0.23538 0.23538 0.23538 1.00000
  N4 N 0.78643 0.24532 0.24532 1.00000
  N5 N 0.21357 0.75468 0.75468 1.00000
  N6 N 0.76462 0.76462 0.76462 1.00000
  N7 N 0.75468 0.21357 0.75468 1.00000
  N8 N 0.75468 0.75468 0.21357 1.00000
Get direct link