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La(TbPm)2

Alexandria ALEX

Alex-ID: agm033632460 · Space group: I4/mmm (#139)

Basic Information

Formula
La(TbPm)2
Alex-ID
agm033632460
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.23
ų
Cell a
3.6366
Å
Cell b
3.6366
Å
Cell c
13.1267
Å
α angle
82.02
°
β angle
97.98
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbPm)2
La
1.00 · 20.0%
Tb
2.00 · 40.0%
Pm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-23.5830
eV
Raw total energy
-23.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

La3Tb4Pm Tb5Pm3 LaPm

Computed at

2025-04-16 01:47:10

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: agm033632460).

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 agm033632460
data_agm033632460
_cell_length_a     3.63658
_cell_length_b     3.63658
_cell_length_c     13.12668
_cell_angle_alpha  82.02346
_cell_angle_beta   97.97654
_cell_angle_gamma  90.19174
_cell_volume       170.23169
_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 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.79808 0.20192 0.09640 1.00000
  Tb2 Tb 0.20192 0.79808 0.90360 1.00000
  Pm1 Pm 0.60368 0.39632 0.70703 1.00000
  Pm2 Pm 0.39632 0.60368 0.29297 1.00000
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