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PmSm(DySe2)2

Alexandria ALEX

Alex-ID: agm034358193 · Space group: Imma (#74)

Basic Information

Formula
PmSm(DySe2)2
Alex-ID
agm034358193
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
398.88
ų
Cell a
8.2626
Å
Cell b
8.2626
Å
Cell c
8.2626
Å
α angle
119.93
°
β angle
120.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm(DySe2)2
Pm
2.00 · 12.5%
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.7812
eV/atom
Corrected total energy
-93.7877
eV
Raw total energy
-93.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.2948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmDy4Se5 PmSm4Se5 Pm3DySe4

Computed at

2025-02-26 02:54:32

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: agm034358193).

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 agm034358193
data_agm034358193
_cell_length_a     8.26262
_cell_length_b     8.26262
_cell_length_c     8.26262
_cell_angle_alpha  119.93342
_cell_angle_beta   120.06621
_cell_angle_gamma  90.00036
_cell_volume       398.87642
_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 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24679 0.23893 0.49214 1.00000
  Se2 Se 0.24679 0.75466 0.00786 1.00000
  Se3 Se 0.75321 0.24534 0.99214 1.00000
  Se4 Se 0.75321 0.76107 0.50786 1.00000
  Se5 Se 0.76034 0.75394 0.00640 1.00000
  Se6 Se 0.24754 0.75394 0.49360 1.00000
  Se7 Se 0.75246 0.24606 0.50640 1.00000
  Se8 Se 0.23966 0.24606 0.99360 1.00000
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