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TbPm3Y2N6

Alexandria ALEX

Alex-ID: agm040239148 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3Y2N6
Alex-ID
agm040239148
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.89
ų
Cell a
6.1483
Å
Cell b
6.1483
Å
Cell c
6.1517
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Y2N6
Tb
1.00 · 8.3%
Pm
3.00 · 25.0%
Y
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.7365
eV/atom
Corrected total energy
-100.3635
eV
Raw total energy
-100.3635
eV

Electronic Structure

Indirect band gap
0.2643
eV
Direct band gap
0.6186
eV
DOS at Fermi level
0.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbY4N5 Tb4YN5 PmN

Computed at

2025-03-05 07:42:06

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: agm040239148).

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 agm040239148
data_agm040239148
_cell_length_a     6.14830
_cell_length_b     6.14830
_cell_length_c     6.15168
_cell_angle_alpha  80.41433
_cell_angle_beta   99.58567
_cell_angle_gamma  60.00031
_cell_volume       189.89243
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.16671 0.16671 0.00000 1.00000
  Pm2 Pm 0.83329 0.83329 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.33333 0.33333 0.50000 1.00000
  Y2 Y 0.66667 0.66667 0.50000 1.00000
  N1 N 0.41452 0.91911 0.74268 1.00000
  N2 N 0.25276 0.74724 0.25743 1.00000
  N3 N 0.58548 0.08089 0.25732 1.00000
  N4 N 0.08089 0.58548 0.74268 1.00000
  N5 N 0.74724 0.25276 0.74257 1.00000
  N6 N 0.91911 0.41452 0.25732 1.00000
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