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La(TbPm)2

Alexandria ALEX

Alex-ID: agm005815744 · Space group: C2/c (#15)

Basic Information

Formula
La(TbPm)2
Alex-ID
agm005815744
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
342.94
ų
Cell a
6.3819
Å
Cell b
6.3819
Å
Cell c
9.5061
Å
α angle
107.45
°
β angle
109.43
°
γ angle
93.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbPm)2
La
2.00 · 20.0%
Tb
4.00 · 40.0%
Pm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.1240
eV/atom
Corrected total energy
-46.1464
eV
Raw total energy
-46.1464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_356_spg141

Decomposition

La3Tb4Pm Tb5Pm3 LaPm

Computed at

2023-08-03 20:52:46.351537

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: agm005815744).

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 agm005815744
data_agm005815744
_cell_length_a     6.38194
_cell_length_b     6.38194
_cell_length_c     9.50607
_cell_angle_alpha  107.44508
_cell_angle_beta   109.42922
_cell_angle_gamma  93.32353
_cell_volume       342.93927
_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 0.67403 0.92403 0.25000 1.00000
  La2 La 0.32597 0.07597 0.75000 1.00000
  Tb1 Tb 0.88203 0.25480 0.04777 1.00000
  Tb2 Tb 0.20702 0.33426 0.45223 1.00000
  Tb3 Tb 0.11797 0.74520 0.95223 1.00000
  Tb4 Tb 0.79298 0.66574 0.54777 1.00000
  Pm1 Pm 0.44028 0.36802 0.16207 1.00000
  Pm2 Pm 0.20595 0.77821 0.33793 1.00000
  Pm3 Pm 0.55972 0.63198 0.83793 1.00000
  Pm4 Pm 0.79405 0.22179 0.66207 1.00000
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