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LaPm4SmTm2

Alexandria ALEX

Alex-ID: agm004771344 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPm4SmTm2
Alex-ID
agm004771344
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.49
ų
Cell a
5.1316
Å
Cell b
5.1082
Å
Cell c
11.4505
Å
α angle
63.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4SmTm2
La
1.00 · 12.5%
Pm
4.00 · 50.0%
Sm
1.00 · 12.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-37.4202
eV
Raw total energy
-37.4202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.4539
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PmTm2 LaPm Pm2Sm3Tm Pm

Computed at

2022-07-16 19:22:51.062692

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: agm004771344).

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 agm004771344
data_agm004771344
_cell_length_a     5.13165
_cell_length_b     5.10820
_cell_length_c     11.45046
_cell_angle_alpha  63.44320
_cell_angle_beta   89.99963
_cell_angle_gamma  89.99970
_cell_volume       268.48743
_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 0.49999 0.50000 1.00000
  Pm1 Pm 0.00000 0.74648 0.75332 1.00000
  Pm2 Pm 1.00000 0.25353 0.24668 1.00000
  Pm3 Pm 0.50000 0.75233 0.24755 1.00000
  Pm4 Pm 0.50000 0.24767 0.75245 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
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