Navigation

HEAS Data Platform · Materials Science Database

Pm2SmDyTl2

Alexandria ALEX

Alex-ID: agm047950804 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pm2SmDyTl2
Alex-ID
agm047950804
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
364.34
ų
Cell a
5.2009
Å
Cell b
6.8441
Å
Cell c
10.2356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmDyTl2
Pm
4.00 · 33.3%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-50.3605
eV
Raw total energy
-50.3605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
13.0395
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

PmSm4Tl3 Pm2Tl Pm3Dy2Tl3 Pm3SmDy4

Computed at

2024-11-13 09:43:07.038183

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: agm047950804).

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 agm047950804
data_agm047950804
_cell_length_a     5.20089
_cell_length_b     6.84409
_cell_length_c     10.23559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.33971
_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
  Pm1 Pm 0.00000 0.05504 0.53942 1.00000
  Pm2 Pm 0.50000 0.32436 0.68766 1.00000
  Pm3 Pm 0.00000 0.55504 0.46058 1.00000
  Pm4 Pm 0.50000 0.82436 0.31234 1.00000
  Sm1 Sm 0.00000 0.18941 0.18077 1.00000
  Sm2 Sm 0.00000 0.68941 0.81923 1.00000
  Dy1 Dy 0.50000 0.96359 0.96021 1.00000
  Dy2 Dy 0.50000 0.46359 0.03979 1.00000
  Tl1 Tl 0.50000 0.29967 0.36125 1.00000
  Tl2 Tl 0.00000 0.21353 0.86611 1.00000
  Tl3 Tl 0.50000 0.79967 0.63875 1.00000
  Tl4 Tl 0.00000 0.71353 0.13389 1.00000
Get direct link