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La2Tb8Pm3

Alexandria ALEX

Alex-ID: agm005608465 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb8Pm3
Alex-ID
agm005608465
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.92
ų
Cell a
7.0373
Å
Cell b
9.6015
Å
Cell c
9.6015
Å
α angle
57.55
°
β angle
60.81
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb8Pm3
La
2.00 · 15.4%
Tb
8.00 · 61.5%
Pm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
0.2253
eV/atom
Corrected total energy
-58.2369
eV
Raw total energy
-58.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_195_spg12

Decomposition

LaTb7 La3Tb4Pm Tb5Pm3

Computed at

2023-06-15 22:54:59.751204

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: agm005608465).

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 agm005608465
data_agm005608465
_cell_length_a     7.03734
_cell_length_b     9.60149
_cell_length_c     9.60149
_cell_angle_alpha  57.55218
_cell_angle_beta   60.81353
_cell_angle_gamma  60.81353
_cell_volume       454.92245
_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 0.47081 0.22287 0.22287 1.00000
  La2 La 0.52919 0.77713 0.77713 1.00000
  Tb1 Tb 0.07536 0.57850 0.57850 1.00000
  Tb2 Tb 0.92464 0.42150 0.42150 1.00000
  Tb3 Tb 0.00763 0.19130 0.19130 1.00000
  Tb4 Tb 0.99237 0.80870 0.80870 1.00000
  Tb5 Tb 0.56966 0.56261 0.19818 1.00000
  Tb6 Tb 0.56966 0.19818 0.56261 1.00000
  Tb7 Tb 0.43034 0.80182 0.43739 1.00000
  Tb8 Tb 0.43034 0.43739 0.80182 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.17608 0.82392 1.00000
  Pm3 Pm 1.00000 0.82392 0.17608 1.00000
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