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La2Tb2Pm5

Alexandria ALEX

Alex-ID: agm009733554 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb2Pm5
Alex-ID
agm009733554
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.29
ų
Cell a
6.3231
Å
Cell b
6.3231
Å
Cell c
15.0740
Å
α angle
69.64
°
β angle
69.64
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Pm5
La
2.00 · 22.2%
Tb
2.00 · 22.2%
Pm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-42.7116
eV
Raw total energy
-42.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Tb5Pm3 Pm LaPm

Computed at

2024-05-04 09:27:47.978054

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: agm009733554).

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 agm009733554
data_agm009733554
_cell_length_a     6.32311
_cell_length_b     6.32311
_cell_length_c     15.07395
_cell_angle_alpha  69.64227
_cell_angle_beta   69.64227
_cell_angle_gamma  33.54636
_cell_volume       310.28753
_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 0.10995 0.10995 0.05686 1.00000
  La2 La 0.89005 0.89005 0.94314 1.00000
  Tb1 Tb 0.77540 0.77540 0.39201 1.00000
  Tb2 Tb 0.22460 0.22460 0.60799 1.00000
  Pm1 Pm 0.67185 0.67185 0.82776 1.00000
  Pm2 Pm 0.32815 0.32815 0.17224 1.00000
  Pm3 Pm 0.44939 0.44939 0.71764 1.00000
  Pm4 Pm 0.55061 0.55061 0.28236 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
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