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La3(TbPm2)2

Alexandria ALEX

Alex-ID: agm034398804 · Space group: C2/m (#12)

Basic Information

Formula
La3(TbPm2)2
Alex-ID
agm034398804
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.29
ų
Cell a
9.7746
Å
Cell b
9.7746
Å
Cell c
9.7875
Å
α angle
64.71
°
β angle
115.29
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TbPm2)2
La
3.00 · 33.3%
Tb
2.00 · 22.2%
Pm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-43.0606
eV
Raw total energy
-43.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_453_spg12

Decomposition

La3Tb4Pm Tb5Pm3 LaPm

Computed at

2025-01-18 10:39:32

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: agm034398804).

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 agm034398804
data_agm034398804
_cell_length_a     9.77462
_cell_length_b     9.77462
_cell_length_c     9.78747
_cell_angle_alpha  64.71418
_cell_angle_beta   115.28582
_cell_angle_gamma  158.23052
_cell_volume       312.28802
_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 0.33296 0.66704 0.50091 1.00000
  La2 La 0.66704 0.33296 0.49909 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.85171 0.14829 0.83498 1.00000
  Tb2 Tb 0.14829 0.85171 0.16502 1.00000
  Pm1 Pm 0.81432 0.18568 0.16506 1.00000
  Pm2 Pm 0.18568 0.81432 0.83494 1.00000
  Pm3 Pm 0.51820 0.48180 0.83680 1.00000
  Pm4 Pm 0.48180 0.51820 0.16320 1.00000
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