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PmY3(TmSe3)2

Alexandria ALEX

Alex-ID: agm033463180 · Space group: C2/m (#12)

Basic Information

Formula
PmY3(TmSe3)2
Alex-ID
agm033463180
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.01
ų
Cell a
9.1203
Å
Cell b
9.1203
Å
Cell c
8.2002
Å
α angle
77.31
°
β angle
102.69
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3(TmSe3)2
Pm
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.7403
eV/atom
Corrected total energy
-74.9105
eV
Raw total energy
-74.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
5.8633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

PmTmSe2 Y4TmSe5 YTmSe2

Computed at

2025-02-26 03:08:13

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: agm033463180).

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 agm033463180
data_agm033463180
_cell_length_a     9.12025
_cell_length_b     9.12025
_cell_length_c     8.20021
_cell_angle_alpha  77.31156
_cell_angle_beta   102.68844
_cell_angle_gamma  154.22079
_cell_volume       289.01310
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83966 0.16034 0.66683 1.00000
  Y3 Y 0.16034 0.83966 0.33317 1.00000
  Tm1 Tm 0.83661 0.16339 0.17014 1.00000
  Tm2 Tm 0.16339 0.83661 0.82986 1.00000
  Se1 Se 0.32782 0.67218 0.40845 1.00000
  Se2 Se 0.66994 0.33006 0.08050 1.00000
  Se3 Se 0.67218 0.32782 0.59155 1.00000
  Se4 Se 0.00319 0.99681 0.75864 1.00000
  Se5 Se 0.99681 0.00319 0.24136 1.00000
  Se6 Se 0.33006 0.66994 0.91950 1.00000
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