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PmDy(TmSe2)2

Alexandria ALEX

Alex-ID: agm004826331 · Space group: P2/m (#10)

Basic Information

Formula
PmDy(TmSe2)2
Alex-ID
agm004826331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
191.70
ų
Cell a
4.0099
Å
Cell b
7.2033
Å
Cell c
7.0042
Å
α angle
71.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy(TmSe2)2
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.7224
eV/atom
Corrected total energy
-46.0391
eV
Raw total energy
-46.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

DyTmSe2 PmTmSe2

Computed at

2022-07-20 16:55:29.198757

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: agm004826331).

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 agm004826331
data_agm004826331
_cell_length_a     4.00992
_cell_length_b     7.20334
_cell_length_c     7.00420
_cell_angle_alpha  71.35618
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       191.69827
_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 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.76353 0.74077 1.00000
  Se2 Se 1.00000 0.23647 0.25923 1.00000
  Se3 Se 0.50000 0.76001 0.25112 1.00000
  Se4 Se 0.50000 0.23999 0.74888 1.00000
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