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TbTmCrN4

Alexandria ALEX

Alex-ID: agm019333565 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbTmCrN4
Alex-ID
agm019333565
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.08
ų
Cell a
5.4567
Å
Cell b
5.4848
Å
Cell c
6.5739
Å
α angle
71.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmCrN4
Tb
2.00 · 14.3%
Tm
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-1.3166
eV/atom
Corrected total energy
-119.5067
eV
Raw total energy
-119.5067
eV

Electronic Structure

Indirect band gap
1.0614
eV
Direct band gap
1.1837
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Tb2CrN4 CrN2 TmN

Computed at

2024-11-17 04:21:38.296832

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: agm019333565).

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 agm019333565
data_agm019333565
_cell_length_a     5.45672
_cell_length_b     5.48482
_cell_length_c     6.57386
_cell_angle_alpha  71.96325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.08139
_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
  Tb1 Tb 0.75000 0.80379 0.53499 1.00000
  Tb2 Tb 0.25000 0.19621 0.46501 1.00000
  Tm1 Tm 0.75000 0.73488 0.06166 1.00000
  Tm2 Tm 0.25000 0.26512 0.93834 1.00000
  Cr1 Cr 0.75000 0.24793 0.70200 1.00000
  Cr2 Cr 0.25000 0.75207 0.29800 1.00000
  N1 N 0.49504 0.96827 0.23673 1.00000
  N2 N 0.99504 0.03173 0.76327 1.00000
  N3 N 0.50496 0.03173 0.76327 1.00000
  N4 N 0.00496 0.96827 0.23673 1.00000
  N5 N 0.75000 0.45370 0.85642 1.00000
  N6 N 0.25000 0.54630 0.14358 1.00000
  N7 N 0.75000 0.41626 0.43356 1.00000
  N8 N 0.25000 0.58374 0.56644 1.00000
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