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PmSmDy3Tm

Alexandria ALEX

Alex-ID: agm062090656 · Space group: P2_1/m (#11)

Basic Information

Formula
PmSmDy3Tm
Alex-ID
agm062090656
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
385.07
ų
Cell a
3.5964
Å
Cell b
9.5462
Å
Cell c
11.9592
Å
α angle
69.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmDy3Tm
Pm
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-55.5320
eV
Raw total energy
-55.5320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
16.1172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Pm2Dy7 Dy5Tm Pm2Sm3Tm DyTm5

Computed at

2024-11-08 15:43:14.304409

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: agm062090656).

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 agm062090656
data_agm062090656
_cell_length_a     3.59642
_cell_length_b     9.54617
_cell_length_c     11.95923
_cell_angle_alpha  69.69393
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.06740
_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 0.75000 0.12344 0.37477 1.00000
  Pm2 Pm 0.25000 0.87656 0.62523 1.00000
  Sm1 Sm 0.75000 0.62421 0.87492 1.00000
  Sm2 Sm 0.25000 0.37579 0.12508 1.00000
  Dy1 Dy 0.75000 0.56840 0.59571 1.00000
  Dy2 Dy 0.25000 0.93247 0.90323 1.00000
  Dy3 Dy 0.25000 0.31669 0.84587 1.00000
  Dy4 Dy 0.25000 0.43160 0.40429 1.00000
  Dy5 Dy 0.75000 0.68331 0.15413 1.00000
  Dy6 Dy 0.75000 0.06753 0.09677 1.00000
  Tm1 Tm 0.25000 0.81691 0.34649 1.00000
  Tm2 Tm 0.75000 0.18309 0.65351 1.00000
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