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Tb(PmNd)2

Alexandria ALEX

Alex-ID: agm014358755 · Space group: R-3m (#166)

Basic Information

Formula
Tb(PmNd)2
Alex-ID
agm014358755
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.61
ų
Cell a
14.9890
Å
Cell b
14.9890
Å
Cell c
14.9890
Å
α angle
14.00
°
β angle
14.00
°
γ angle
14.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmNd)2
Tb
1.00 · 20.0%
Pm
2.00 · 40.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-23.6238
eV
Raw total energy
-23.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3798
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

Pm2Nd TbPmNd Nd

Computed at

2025-04-14 12:11:10

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: agm014358755).

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 agm014358755
data_agm014358755
_cell_length_a     14.98904
_cell_length_b     14.98904
_cell_length_c     14.98904
_cell_angle_alpha  14.00309
_cell_angle_beta   14.00309
_cell_angle_gamma  14.00309
_cell_volume       171.61153
_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 0.00000 1.00000
  Pm1 Pm 0.60101 0.60101 0.60101 1.00000
  Pm2 Pm 0.39899 0.39899 0.39899 1.00000
  Nd1 Nd 0.20041 0.20041 0.20041 1.00000
  Nd2 Nd 0.79959 0.79959 0.79959 1.00000
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