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LaTb4Pm3

Alexandria ALEX

Alex-ID: agm017243202 · Space group: C2/m (#12)

Basic Information

Formula
LaTb4Pm3
Alex-ID
agm017243202
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.14
ų
Cell a
12.2056
Å
Cell b
12.2056
Å
Cell c
6.2946
Å
α angle
75.05
°
β angle
104.95
°
γ angle
162.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb4Pm3
La
1.00 · 12.5%
Tb
4.00 · 50.0%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-37.7633
eV
Raw total energy
-37.7633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.9009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

La3Tb4Pm Tb5Pm3 LaPm

Computed at

2024-12-28 03:07:46

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: agm017243202).

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 agm017243202
data_agm017243202
_cell_length_a     12.20558
_cell_length_b     12.20558
_cell_length_c     6.29458
_cell_angle_alpha  75.05287
_cell_angle_beta   104.94713
_cell_angle_gamma  162.83673
_cell_volume       267.14349
_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 0.50000 0.00000 1.00000
  Tb1 Tb 0.62542 0.37458 0.46085 1.00000
  Tb2 Tb 0.37458 0.62542 0.53915 1.00000
  Tb3 Tb 0.87423 0.12577 0.03891 1.00000
  Tb4 Tb 0.12577 0.87423 0.96109 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.24997 0.75003 0.75012 1.00000
  Pm3 Pm 0.75003 0.24997 0.24988 1.00000
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