Navigation

HEAS Data Platform · Materials Science Database

LaPm2SmY5

Alexandria ALEX

Alex-ID: agm005153053 · Space group: I4/mcm (#140)

Basic Information

Formula
LaPm2SmY5
Alex-ID
agm005153053
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
605.56
ų
Cell a
8.7948
Å
Cell b
8.7948
Å
Cell c
9.9984
Å
α angle
116.09
°
β angle
116.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2SmY5
La
2.00 · 11.1%
Pm
4.00 · 22.2%
Sm
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2470
eV/atom
Formation energy
0.2366
eV/atom
Corrected total energy
-98.6761
eV
Raw total energy
-98.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.4037
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2SmY6 LaY2 Sm2Y Pm3SmY4

Computed at

2023-01-19 16:33:09.285673

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: agm005153053).

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 agm005153053
data_agm005153053
_cell_length_a     8.79479
_cell_length_b     8.79479
_cell_length_c     9.99842
_cell_angle_alpha  116.09169
_cell_angle_beta   116.09169
_cell_angle_gamma  90.00000
_cell_volume       605.56465
_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 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11673 0.38327 0.00000 1.00000
  Pm2 Pm 0.61673 0.11673 0.00000 1.00000
  Pm3 Pm 0.38327 0.88327 1.00000 1.00000
  Pm4 Pm 0.88327 0.61673 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92777 0.42777 0.27050 1.00000
  Y2 Y 0.65727 0.15727 0.72950 1.00000
  Y3 Y 0.07223 0.57223 0.72950 1.00000
  Y4 Y 0.15727 0.07223 0.72950 1.00000
  Y5 Y 0.57223 0.65727 0.72950 1.00000
  Y6 Y 0.84273 0.92777 0.27050 1.00000
  Y7 Y 0.42777 0.34273 0.27050 1.00000
  Y8 Y 0.34273 0.84273 0.27050 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
Get direct link