Navigation

HEAS Data Platform · Materials Science Database

La12Tb5Pm2

Alexandria ALEX

Alex-ID: agm005686515 · Space group: C2/m (#12)

Basic Information

Formula
La12Tb5Pm2
Alex-ID
agm005686515
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
681.00
ų
Cell a
10.8284
Å
Cell b
9.4225
Å
Cell c
8.1703
Å
α angle
87.15
°
β angle
90.00
°
γ angle
125.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tb5Pm2
La
12.00 · 63.2%
Tb
5.00 · 26.3%
Pm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-89.5383
eV
Raw total energy
-89.5383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

La3Tb4Pm La5Tb LaPm

Computed at

2023-06-26 01:20:58.473489

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: agm005686515).

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 agm005686515
data_agm005686515
_cell_length_a     10.82839
_cell_length_b     9.42245
_cell_length_c     8.17030
_cell_angle_alpha  87.15296
_cell_angle_beta   90.00000
_cell_angle_gamma  125.07203
_cell_volume       680.99870
_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 0.87052 0.74104 0.10391 1.00000
  La2 La 0.04015 0.63365 0.78877 1.00000
  La3 La 0.59350 0.63365 0.78877 1.00000
  La4 La 0.16826 0.78580 0.38741 1.00000
  La5 La 0.61753 0.78580 0.38741 1.00000
  La6 La 0.44729 0.89458 0.71418 1.00000
  La7 La 0.55271 0.10542 0.28582 1.00000
  La8 La 0.83174 0.21420 0.61259 1.00000
  La9 La 0.38247 0.21420 0.61259 1.00000
  La10 La 0.95985 0.36635 0.21123 1.00000
  La11 La 0.40650 0.36635 0.21123 1.00000
  La12 La 0.12948 0.25896 0.89609 1.00000
  Tb1 Tb 0.24156 0.48313 0.51478 1.00000
  Tb2 Tb 0.34162 0.68325 0.09408 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.65838 0.31675 0.90592 1.00000
  Tb5 Tb 0.75844 0.51687 0.48522 1.00000
  Pm1 Pm 0.73067 0.00000 0.00000 1.00000
  Pm2 Pm 0.26933 0.00000 0.00000 1.00000
Get direct link