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La3(PmTm)2

Alexandria ALEX

Alex-ID: agm025446367 · Space group: C2/m (#12)

Basic Information

Formula
La3(PmTm)2
Alex-ID
agm025446367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.50
ų
Cell a
6.3206
Å
Cell b
6.3206
Å
Cell c
8.1422
Å
α angle
83.16
°
β angle
96.84
°
γ angle
132.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PmTm)2
La
3.00 · 42.9%
Pm
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0280
eV/atom
Corrected total energy
-33.0305
eV
Raw total energy
-33.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1350
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

LaPm LaTm2

Computed at

2025-06-23 22:31:39

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: agm025446367).

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 agm025446367
data_agm025446367
_cell_length_a     6.32063
_cell_length_b     6.32063
_cell_length_c     8.14217
_cell_angle_alpha  83.16399
_cell_angle_beta   96.83601
_cell_angle_gamma  132.04565
_cell_volume       239.49976
_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
  La2 La 0.85813 0.14187 0.07378 1.00000
  La3 La 0.14187 0.85813 0.92622 1.00000
  Pm1 Pm 0.28414 0.71586 0.35783 1.00000
  Pm2 Pm 0.71586 0.28414 0.64217 1.00000
  Tm1 Tm 0.42835 0.57165 0.78634 1.00000
  Tm2 Tm 0.57165 0.42835 0.21366 1.00000
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