Navigation

HEAS Data Platform · Materials Science Database

LaTb6Pm

Alexandria ALEX

Alex-ID: agm005751865 · Space group: C2/m (#12)

Basic Information

Formula
LaTb6Pm
Alex-ID
agm005751865
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.40
ų
Cell a
6.1754
Å
Cell b
6.1754
Å
Cell c
9.4060
Å
α angle
86.37
°
β angle
117.40
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb6Pm
La
1.00 · 12.5%
Tb
6.00 · 75.0%
Pm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
0.3633
eV/atom
Corrected total energy
-34.5654
eV
Raw total energy
-34.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
11.4921
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

LaTb7 La3Tb4Pm Tb5Pm3

Computed at

2023-07-24 22:30:21.659367

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: agm005751865).

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 agm005751865
data_agm005751865
_cell_length_a     6.17545
_cell_length_b     6.17545
_cell_length_c     9.40599
_cell_angle_alpha  86.37261
_cell_angle_beta   117.40430
_cell_angle_gamma  113.28600
_cell_volume       289.39934
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.36029 0.45893 0.29886 1.00000
  Tb2 Tb 0.83993 0.93857 0.29886 1.00000
  Tb3 Tb 0.16007 0.06143 0.70114 1.00000
  Tb4 Tb 0.63971 0.54107 0.70114 1.00000
  Tb5 Tb 0.70198 0.37562 0.07760 1.00000
  Tb6 Tb 0.29802 0.62438 0.92240 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Get direct link