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La4PmPrTm2

Alexandria ALEX

Alex-ID: agm004771386 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4PmPrTm2
Alex-ID
agm004771386
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
276.72
ų
Cell a
3.6768
Å
Cell b
12.0082
Å
Cell c
6.3677
Å
α angle
79.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmPrTm2
La
4.00 · 50.0%
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-38.0525
eV
Raw total energy
-38.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.1926
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

LaTm2 La2Pr LaPm

Computed at

2022-07-16 18:16:27.609216

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: agm004771386).

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 agm004771386
data_agm004771386
_cell_length_a     3.67677
_cell_length_b     12.00818
_cell_length_c     6.36774
_cell_angle_alpha  79.81911
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99965
_cell_volume       276.71704
_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 0.75647 0.74779 1.00000
  La2 La 1.00000 0.24353 0.25221 1.00000
  La3 La 0.50000 0.75570 0.24902 1.00000
  La4 La 0.50000 0.24430 0.75098 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 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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