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La8Tb3Pm4

Alexandria ALEX

Alex-ID: agm005706468 · Space group: R-3m (#166)

Basic Information

Formula
La8Tb3Pm4
Alex-ID
agm005706468
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
535.33
ų
Cell a
7.1163
Å
Cell b
7.1163
Å
Cell c
12.8792
Å
α angle
73.96
°
β angle
73.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tb3Pm4
La
8.00 · 53.3%
Tb
3.00 · 20.0%
Pm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-70.4037
eV
Raw total energy
-70.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7208
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

La3Tb4Pm La5Tb LaPm

Computed at

2023-06-29 18:38:35.414200

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: agm005706468).

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 agm005706468
data_agm005706468
_cell_length_a     7.11631
_cell_length_b     7.11631
_cell_length_c     12.87921
_cell_angle_alpha  73.96192
_cell_angle_beta   73.96192
_cell_angle_gamma  60.00007
_cell_volume       535.33151
_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 0.24668 0.24668 0.25997 1.00000
  La2 La 0.25141 0.74872 0.25115 1.00000
  La3 La 0.74872 0.74872 0.25115 1.00000
  La4 La 0.74872 0.25141 0.25115 1.00000
  La5 La 0.75332 0.75332 0.74003 1.00000
  La6 La 0.74859 0.25128 0.74885 1.00000
  La7 La 0.25128 0.25128 0.74885 1.00000
  La8 La 0.25128 0.74859 0.74885 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33480 0.33480 0.99560 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66520 0.66520 0.00440 1.00000
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