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Tb2Pm(CrN2)3

Alexandria ALEX

Alex-ID: agm048486196 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm(CrN2)3
Alex-ID
agm048486196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.49
ų
Cell a
5.6731
Å
Cell b
5.6731
Å
Cell c
5.4522
Å
α angle
80.01
°
β angle
80.01
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm(CrN2)3
Tb
2.00 · 16.7%
Pm
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-1.0775
eV/atom
Corrected total energy
-103.5302
eV
Raw total energy
-103.5302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
7.0166
Total magnetisation
8.0090
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmN TbN CrN

Computed at

2024-08-08 01:59:53.555827

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: agm048486196).

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 agm048486196
data_agm048486196
_cell_length_a     5.67306
_cell_length_b     5.67306
_cell_length_c     5.45220
_cell_angle_alpha  80.00979
_cell_angle_beta   80.00979
_cell_angle_gamma  120.02030
_cell_volume       142.48777
_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 0.66636 0.33364 0.00000 1.00000
  Tb2 Tb 0.33364 0.66636 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83148 0.16852 0.50000 1.00000
  Cr2 Cr 0.16852 0.83148 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.56323 0.90287 0.29137 1.00000
  N2 N 0.75740 0.75740 0.70874 1.00000
  N3 N 0.43677 0.09713 0.70863 1.00000
  N4 N 0.90287 0.56323 0.29137 1.00000
  N5 N 0.24260 0.24260 0.29126 1.00000
  N6 N 0.09713 0.43677 0.70863 1.00000
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