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TmCr2N3

Alexandria ALEX

Alex-ID: agm044003475 · Space group: C2/m (#12)

Basic Information

Formula
TmCr2N3
Alex-ID
agm044003475
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.69
ų
Cell a
6.9130
Å
Cell b
6.9130
Å
Cell c
6.1528
Å
α angle
78.15
°
β angle
78.15
°
γ angle
26.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCr2N3
Tm
2.00 · 16.7%
Cr
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-1.0017
eV/atom
Corrected total energy
-107.1714
eV
Raw total energy
-107.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
7.0699
Total magnetisation
10.9991
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

CrN TmN

Computed at

2024-08-08 01:10:34.034852

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: agm044003475).

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 agm044003475
data_agm044003475
_cell_length_a     6.91299
_cell_length_b     6.91299
_cell_length_c     6.15275
_cell_angle_alpha  78.14652
_cell_angle_beta   78.14652
_cell_angle_gamma  26.15321
_cell_volume       126.68898
_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 0.16324 0.16324 0.68017 1.00000
  Tm2 Tm 0.83676 0.83676 0.31983 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16132 0.16132 0.17251 1.00000
  Cr3 Cr 0.83868 0.83868 0.82749 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66288 0.66288 0.94987 1.00000
  N2 N 0.34090 0.34090 0.59509 1.00000
  N3 N 0.33712 0.33712 0.05013 1.00000
  N4 N 0.01055 0.01055 0.24428 1.00000
  N5 N 0.98945 0.98945 0.75572 1.00000
  N6 N 0.65910 0.65910 0.40491 1.00000
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