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Pr2Er2Sn2O

Alexandria ALEX

Alex-ID: agm025289705 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Er2Sn2O
Alex-ID
agm025289705
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.97
ų
Cell a
4.6250
Å
Cell b
4.6250
Å
Cell c
9.1122
Å
α angle
75.33
°
β angle
104.67
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er2Sn2O
Pr
2.00 · 28.6%
Er
2.00 · 28.6%
Sn
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.4820
eV/atom
Corrected total energy
-42.0312
eV
Raw total energy
-41.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.4946
Total magnetisation
0.0159
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr3Er2Sn3 Er2O3

Computed at

2025-05-07 18:45:31

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: agm025289705).

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 agm025289705
data_agm025289705
_cell_length_a     4.62497
_cell_length_b     4.62497
_cell_length_c     9.11223
_cell_angle_alpha  75.32635
_cell_angle_beta   104.67365
_cell_angle_gamma  89.98160
_cell_volume       181.97298
_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
  Pr1 Pr 0.17357 0.82643 0.34721 1.00000
  Pr2 Pr 0.82643 0.17357 0.65279 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.36702 0.63298 0.73354 1.00000
  Sn2 Sn 0.63298 0.36702 0.26646 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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