Navigation

HEAS Data Platform · Materials Science Database

Pm4Dy2Sn3O2

Alexandria ALEX

Alex-ID: agm004489409 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm4Dy2Sn3O2
Alex-ID
agm004489409
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.38
ų
Cell a
4.7694
Å
Cell b
4.7694
Å
Cell c
13.1183
Å
α angle
100.47
°
β angle
100.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy2Sn3O2
Pm
4.00 · 36.4%
Dy
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.6033
eV/atom
Corrected total energy
-67.7717
eV
Raw total energy
-66.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
5.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pm5Sn3O Pm3Dy2Sn3 Dy2O3

Computed at

2022-06-18 06:00:01.403432

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: agm004489409).

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 agm004489409
data_agm004489409
_cell_length_a     4.76942
_cell_length_b     4.76942
_cell_length_c     13.11826
_cell_angle_alpha  100.47378
_cell_angle_beta   100.47378
_cell_angle_gamma  90.00000
_cell_volume       288.37608
_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 0.41626 0.91626 0.83251 1.00000
  Pm2 Pm 0.91626 0.41626 0.83251 1.00000
  Pm3 Pm 0.08374 0.58374 0.16749 1.00000
  Pm4 Pm 0.58374 0.08374 0.16749 1.00000
  Dy1 Dy 0.30585 0.30585 0.61169 1.00000
  Dy2 Dy 0.69415 0.69415 0.38831 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17996 0.17996 0.35992 1.00000
  Sn3 Sn 0.82004 0.82004 0.64008 1.00000
  O1 O 0.39501 0.39501 0.79002 1.00000
  O2 O 0.60499 0.60499 0.20998 1.00000
Get direct link