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La2Pm5Tm2

Alexandria ALEX

Alex-ID: agm009269079 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm5Tm2
Alex-ID
agm009269079
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.01
ų
Cell a
8.1407
Å
Cell b
8.1407
Å
Cell c
10.9328
Å
α angle
77.25
°
β angle
77.25
°
γ angle
25.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Tm2
La
2.00 · 22.2%
Pm
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-42.3708
eV
Raw total energy
-42.3708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

PmTm2 LaPm Pm

Computed at

2024-05-04 09:17:34.420831

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: agm009269079).

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 agm009269079
data_agm009269079
_cell_length_a     8.14075
_cell_length_b     8.14075
_cell_length_c     10.93279
_cell_angle_alpha  77.24831
_cell_angle_beta   77.24831
_cell_angle_gamma  25.78700
_cell_volume       307.00579
_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 0.66590 0.66590 0.27584 1.00000
  La2 La 0.33410 0.33410 0.72416 1.00000
  Pm1 Pm 0.66592 0.66592 0.61340 1.00000
  Pm2 Pm 0.33408 0.33408 0.38660 1.00000
  Pm3 Pm 0.66411 0.66411 0.94492 1.00000
  Pm4 Pm 0.33589 0.33589 0.05508 1.00000
  Pm5 Pm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.99941 0.99941 0.16441 1.00000
  Tm2 Tm 0.00059 0.00059 0.83559 1.00000
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