Navigation

HEAS Data Platform · Materials Science Database

TbDyMnN3

Alexandria ALEX

Alex-ID: agm021004659 · Space group: C2/m (#12)

Basic Information

Formula
TbDyMnN3
Alex-ID
agm021004659
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.78
ų
Cell a
6.6943
Å
Cell b
6.6943
Å
Cell c
6.8205
Å
α angle
75.24
°
β angle
75.24
°
γ angle
31.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyMnN3
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.4063
eV/atom
Corrected total energy
-101.4018
eV
Raw total energy
-101.4018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.7417
Total magnetisation
4.5320
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Tb2MnN3 DyN MnN

Computed at

2024-09-14 04:00:34.127042

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: agm021004659).

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 agm021004659
data_agm021004659
_cell_length_a     6.69427
_cell_length_b     6.69427
_cell_length_c     6.82054
_cell_angle_alpha  75.24331
_cell_angle_beta   75.24331
_cell_angle_gamma  31.67751
_cell_volume       154.78024
_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 0.35025 0.35025 0.07501 1.00000
  Tb2 Tb 0.64975 0.64975 0.92499 1.00000
  Dy1 Dy 0.65046 0.65046 0.42496 1.00000
  Dy2 Dy 0.34954 0.34954 0.57504 1.00000
  Mn1 Mn 1.00000 1.00000 0.74756 1.00000
  Mn2 Mn 0.00000 0.00000 0.25244 1.00000
  N1 N 0.16223 0.16223 0.66768 1.00000
  N2 N 0.16207 0.16207 0.17019 1.00000
  N3 N 0.50002 0.50002 0.74795 1.00000
  N4 N 0.83793 0.83793 0.82981 1.00000
  N5 N 0.49998 0.49998 0.25205 1.00000
  N6 N 0.83777 0.83777 0.33232 1.00000
Get direct link