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Pm2Tm4Sn3O2

Alexandria ALEX

Alex-ID: agm004489396 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Tm4Sn3O2
Alex-ID
agm004489396
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.74
ų
Cell a
4.6000
Å
Cell b
4.6000
Å
Cell c
13.0188
Å
α angle
100.18
°
β angle
100.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm4Sn3O2
Pm
2.00 · 18.2%
Tm
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-1.6711
eV/atom
Corrected total energy
-67.6945
eV
Raw total energy
-66.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
7.4603
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Pm2Tm3Sn4 Tm5Sn3 Pm3Tm2Sn3 Tm2O3

Computed at

2022-06-18 05:57:15.079085

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: agm004489396).

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 agm004489396
data_agm004489396
_cell_length_a     4.60000
_cell_length_b     4.60000
_cell_length_c     13.01876
_cell_angle_alpha  100.17575
_cell_angle_beta   100.17575
_cell_angle_gamma  90.00000
_cell_volume       266.74019
_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 0.30480 0.30480 0.60961 1.00000
  Pm2 Pm 0.69520 0.69520 0.39039 1.00000
  Tm1 Tm 0.41801 0.91801 0.83601 1.00000
  Tm2 Tm 0.91801 0.41801 0.83601 1.00000
  Tm3 Tm 0.08199 0.58199 0.16399 1.00000
  Tm4 Tm 0.58199 0.08199 0.16399 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17429 0.17429 0.34858 1.00000
  Sn3 Sn 0.82571 0.82571 0.65142 1.00000
  O1 O 0.40869 0.40869 0.81739 1.00000
  O2 O 0.59131 0.59131 0.18261 1.00000
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