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Tm3V(CrN2)4

Alexandria ALEX

Alex-ID: agm044342830 · Space group: R-3m (#166)

Basic Information

Formula
Tm3V(CrN2)4
Alex-ID
agm044342830
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.76
ų
Cell a
6.1331
Å
Cell b
6.1331
Å
Cell c
6.1331
Å
α angle
61.82
°
β angle
61.82
°
γ angle
61.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3V(CrN2)4
Tm
3.00 · 18.8%
V
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-1.1345
eV/atom
Corrected total energy
-142.7992
eV
Raw total energy
-142.7992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8079
Total magnetisation
9.0892
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

VN TmN CrN

Computed at

2024-08-15 01:57:24.427461

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: agm044342830).

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 agm044342830
data_agm044342830
_cell_length_a     6.13308
_cell_length_b     6.13308
_cell_length_c     6.13308
_cell_angle_alpha  61.81713
_cell_angle_beta   61.81713
_cell_angle_gamma  61.81713
_cell_volume       169.76406
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  V1 V 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 0.25144 0.25144 0.77197 1.00000
  N2 N 0.25144 0.77197 0.25144 1.00000
  N3 N 0.23958 0.23958 0.23958 1.00000
  N4 N 0.77197 0.25144 0.25144 1.00000
  N5 N 0.22803 0.74856 0.74856 1.00000
  N6 N 0.76042 0.76042 0.76042 1.00000
  N7 N 0.74856 0.22803 0.74856 1.00000
  N8 N 0.74856 0.74856 0.22803 1.00000
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