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LaPm(Pr2Tm)2

Alexandria ALEX

Alex-ID: agm004771387 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPm(Pr2Tm)2
Alex-ID
agm004771387
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.48
ų
Cell a
5.1807
Å
Cell b
6.3238
Å
Cell c
9.6674
Å
α angle
89.56
°
β angle
74.46
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm(Pr2Tm)2
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-37.5775
eV
Raw total energy
-37.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_445_spg12

Decomposition

La3Pr5 PmTm2 Pr

Computed at

2022-07-16 19:12:15.974436

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: agm004771387).

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 agm004771387
data_agm004771387
_cell_length_a     5.18069
_cell_length_b     6.32380
_cell_length_c     9.66736
_cell_angle_alpha  89.56009
_cell_angle_beta   74.45783
_cell_angle_gamma  65.81911
_cell_volume       276.47989
_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 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12492 0.12411 0.62605 1.00000
  Pr2 Pr 0.37518 0.37427 0.87536 1.00000
  Pr3 Pr 0.87508 0.87589 0.37395 1.00000
  Pr4 Pr 0.62482 0.62573 0.12464 1.00000
  Tm1 Tm 0.74813 0.75178 0.75197 1.00000
  Tm2 Tm 0.25187 0.24822 0.24803 1.00000
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