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Pm3Dy3Tm8

Alexandria ALEX

Alex-ID: agm005694261 · Space group: Immm (#71)

Basic Information

Formula
Pm3Dy3Tm8
Alex-ID
agm005694261
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
446.99
ų
Cell a
9.6059
Å
Cell b
9.6059
Å
Cell c
9.6059
Å
α angle
146.17
°
β angle
77.88
°
γ angle
112.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy3Tm8
Pm
3.00 · 21.4%
Dy
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.1134
eV/atom
Corrected total energy
-62.2479
eV
Raw total energy
-62.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
23.4047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

DyTm5 Pm3Dy5 PmTm2

Computed at

2023-07-01 10:58:40.748361

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: agm005694261).

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 agm005694261
data_agm005694261
_cell_length_a     9.60593
_cell_length_b     9.60593
_cell_length_c     9.60593
_cell_angle_alpha  146.16970
_cell_angle_beta   77.87667
_cell_angle_gamma  112.29197
_cell_volume       446.99436
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.81577 0.00000 0.81577 1.00000
  Pm3 Pm 0.18423 0.00000 0.18423 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.20327 0.20327 0.00000 1.00000
  Dy3 Dy 0.79673 0.79673 0.00000 1.00000
  Tm1 Tm 0.11882 0.33901 0.77982 1.00000
  Tm2 Tm 0.88118 0.66099 0.22018 1.00000
  Tm3 Tm 0.55919 0.33901 0.22018 1.00000
  Tm4 Tm 0.44081 0.66099 0.77982 1.00000
  Tm5 Tm 0.76078 0.15790 0.60288 1.00000
  Tm6 Tm 0.23922 0.84210 0.39712 1.00000
  Tm7 Tm 0.55502 0.15790 0.39712 1.00000
  Tm8 Tm 0.44498 0.84210 0.60288 1.00000
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