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Tb2Pm3DyN6

Alexandria ALEX

Alex-ID: agm033598735 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3DyN6
Alex-ID
agm033598735
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.31
ų
Cell a
7.9454
Å
Cell b
7.9454
Å
Cell c
7.1080
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3DyN6
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Dy
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.7312
eV/atom
Corrected total energy
-96.6094
eV
Raw total energy
-96.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1413
eV
DOS at Fermi level
1.3151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbDy4N5 Tb4DyN5 PmN

Computed at

2025-03-29 17:22:10

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: agm033598735).

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 agm033598735
data_agm033598735
_cell_length_a     7.94536
_cell_length_b     7.94536
_cell_length_c     7.10800
_cell_angle_alpha  77.04209
_cell_angle_beta   102.95791
_cell_angle_gamma  154.16355
_cell_volume       190.30812
_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 0.16649 0.83351 0.83299 1.00000
  Tb2 Tb 0.83351 0.16649 0.16701 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.16645 0.83355 0.33356 1.00000
  Pm3 Pm 0.83355 0.16645 0.66644 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  N1 N 0.66454 0.33546 0.58679 1.00000
  N2 N 0.33188 0.66812 0.92062 1.00000
  N3 N 0.33546 0.66454 0.41321 1.00000
  N4 N 0.99846 0.00154 0.25503 1.00000
  N5 N 0.00154 0.99846 0.74497 1.00000
  N6 N 0.66812 0.33188 0.07938 1.00000
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