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HEAS Data Platform · Materials Science Database

La4Pm7Tm

Alexandria ALEX

Alex-ID: agm003669656 · Space group: C2/m (#12)

Basic Information

Formula
La4Pm7Tm
Alex-ID
agm003669656
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.52
ų
Cell a
6.1214
Å
Cell b
12.0156
Å
Cell c
6.8333
Å
α angle
83.98
°
β angle
63.39
°
γ angle
75.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm7Tm
La
4.00 · 33.3%
Pm
7.00 · 58.3%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
0.2359
eV/atom
Corrected total energy
-54.6046
eV
Raw total energy
-54.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
21.0333
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PmTm2 LaPm Pm

Computed at

2022-04-20 10:07:05.063258

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: agm003669656).

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 agm003669656
data_agm003669656
_cell_length_a     6.12142
_cell_length_b     12.01564
_cell_length_c     6.83330
_cell_angle_alpha  83.97752
_cell_angle_beta   63.39027
_cell_angle_gamma  75.24259
_cell_volume       434.52260
_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 0.64183 0.22128 0.49507 1.00000
  La2 La 0.35817 0.77872 0.50493 1.00000
  La3 La 0.78379 0.66286 0.76956 1.00000
  La4 La 0.21621 0.33714 0.23044 1.00000
  Pm1 Pm 0.78699 0.92347 0.50256 1.00000
  Pm2 Pm 0.21301 0.07653 0.49744 1.00000
  Pm3 Pm 0.07076 0.69378 0.16470 1.00000
  Pm4 Pm 0.92924 0.30622 0.83530 1.00000
  Pm5 Pm 0.36666 0.49584 0.77085 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63334 0.50416 0.22915 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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