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Pm5Dy2TmTh

Alexandria ALEX

Alex-ID: agm005167243 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm5Dy2TmTh
Alex-ID
agm005167243
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
610.01
ų
Cell a
5.6084
Å
Cell b
10.6391
Å
Cell c
10.5981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy2TmTh
Pm
10.00 · 55.6%
Dy
4.00 · 22.2%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-86.9524
eV
Raw total energy
-86.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
28.6694
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

DyTmTh2 Pm3Dy5 Pm Tm2Th

Computed at

2023-01-17 19:20:48.867983

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: agm005167243).

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 agm005167243
data_agm005167243
_cell_length_a     5.60838
_cell_length_b     10.63906
_cell_length_c     10.59812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28231
_cell_volume       610.00684
_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 0.38304 0.76609 0.02302 1.00000
  Pm2 Pm 0.72381 0.44761 0.81249 1.00000
  Pm3 Pm 0.48441 0.96883 0.74627 1.00000
  Pm4 Pm 0.29235 0.58470 0.70493 1.00000
  Pm5 Pm 0.98709 0.97418 0.51654 1.00000
  Pm6 Pm 0.61696 0.23391 0.52302 1.00000
  Pm7 Pm 0.27619 0.55239 0.31249 1.00000
  Pm8 Pm 0.51559 0.03117 0.24627 1.00000
  Pm9 Pm 0.70765 0.41530 0.20493 1.00000
  Pm10 Pm 0.01291 0.02582 0.01654 1.00000
  Dy1 Dy 0.88547 0.77095 0.80567 1.00000
  Dy2 Dy 0.11253 0.22506 0.73905 1.00000
  Dy3 Dy 0.11453 0.22905 0.30567 1.00000
  Dy4 Dy 0.88747 0.77494 0.23905 1.00000
  Tm1 Tm 0.59614 0.19227 0.96495 1.00000
  Tm2 Tm 0.40386 0.80773 0.46495 1.00000
  Th1 Th 0.80047 0.60093 0.51104 1.00000
  Th2 Th 0.19953 0.39907 0.01104 1.00000
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