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LaPm3NdTh

Alexandria ALEX

Alex-ID: agm005030985 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPm3NdTh
Alex-ID
agm005030985
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
416.12
ų
Cell a
5.1606
Å
Cell b
8.1892
Å
Cell c
10.9828
Å
α angle
116.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm3NdTh
La
2.00 · 16.7%
Pm
6.00 · 50.0%
Nd
2.00 · 16.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0349
eV/atom
Corrected total energy
-62.3297
eV
Raw total energy
-62.3297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_404_spg11

Decomposition

LaPm Pm2Nd Pm LaTh4

Computed at

2022-07-05 22:47:02.811928

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: agm005030985).

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 agm005030985
data_agm005030985
_cell_length_a     5.16060
_cell_length_b     8.18916
_cell_length_c     10.98279
_cell_angle_alpha  116.29347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.12150
_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 0.25000 0.11970 0.29025 1.00000
  La2 La 0.75000 0.88030 0.70975 1.00000
  Pm1 Pm 0.75000 0.86255 0.04179 1.00000
  Pm2 Pm 0.25000 0.13745 0.95821 1.00000
  Pm3 Pm 0.25000 0.62453 0.45352 1.00000
  Pm4 Pm 0.75000 0.37547 0.54648 1.00000
  Pm5 Pm 0.75000 0.38312 0.20322 1.00000
  Pm6 Pm 0.25000 0.61688 0.79678 1.00000
  Nd1 Nd 0.25000 0.13078 0.63051 1.00000
  Nd2 Nd 0.75000 0.86922 0.36949 1.00000
  Th1 Th 0.25000 0.62016 0.12040 1.00000
  Th2 Th 0.75000 0.37984 0.87960 1.00000
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