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La2Tb8Pm

Alexandria ALEX

Alex-ID: agm003520174 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb8Pm
Alex-ID
agm003520174
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.03
ų
Cell a
5.6284
Å
Cell b
10.1677
Å
Cell c
10.1677
Å
α angle
40.96
°
β angle
92.46
°
γ angle
92.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb8Pm
La
2.00 · 18.2%
Tb
8.00 · 72.7%
Pm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.1708
eV/atom
Corrected total energy
-49.7847
eV
Raw total energy
-49.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4384
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

LaTb7 La3Tb4Pm Tb5Pm3

Computed at

2022-03-15 10:50:04.251227

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: agm003520174).

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 agm003520174
data_agm003520174
_cell_length_a     5.62843
_cell_length_b     10.16774
_cell_length_c     10.16774
_cell_angle_alpha  40.95799
_cell_angle_beta   92.46188
_cell_angle_gamma  92.46188
_cell_volume       381.02738
_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 0.74334 0.28483 0.28483 1.00000
  La2 La 0.25666 0.71517 0.71517 1.00000
  Tb1 Tb 0.26461 0.13890 0.60344 1.00000
  Tb2 Tb 0.26461 0.60344 0.13890 1.00000
  Tb3 Tb 0.73539 0.86110 0.39656 1.00000
  Tb4 Tb 0.23858 0.54410 0.54410 1.00000
  Tb5 Tb 0.73539 0.39656 0.86110 1.00000
  Tb6 Tb 0.23255 0.18438 0.18438 1.00000
  Tb7 Tb 0.76745 0.81562 0.81562 1.00000
  Tb8 Tb 0.76142 0.45590 0.45590 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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