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TbPm2Sm3N6

Alexandria ALEX

Alex-ID: agm033291348 · Space group: C2/m (#12)

Basic Information

Formula
TbPm2Sm3N6
Alex-ID
agm033291348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.13
ų
Cell a
8.0114
Å
Cell b
8.0114
Å
Cell c
7.1665
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2Sm3N6
Tb
1.00 · 8.3%
Pm
2.00 · 16.7%
Sm
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.6760
eV/atom
Corrected total energy
-96.1315
eV
Raw total energy
-96.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
1.6341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Pm4SmN5 PmSm4N5 TbN

Computed at

2024-11-17 05:01:43.370208

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: agm033291348).

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 agm033291348
data_agm033291348
_cell_length_a     8.01144
_cell_length_b     8.01144
_cell_length_c     7.16647
_cell_angle_alpha  77.08393
_cell_angle_beta   77.08393
_cell_angle_gamma  25.83899
_cell_volume       195.13088
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.16587 0.16587 0.66838 1.00000
  Pm2 Pm 0.83413 0.83413 0.33162 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16557 0.16557 0.16611 1.00000
  Sm3 Sm 0.83443 0.83443 0.83389 1.00000
  N1 N 0.66437 0.66437 0.91882 1.00000
  N2 N 0.33436 0.33436 0.58450 1.00000
  N3 N 0.33563 0.33563 0.08118 1.00000
  N4 N 0.00055 0.00055 0.24557 1.00000
  N5 N 0.99945 0.99945 0.75443 1.00000
  N6 N 0.66564 0.66564 0.41550 1.00000
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