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Pm(DyRh)2

Alexandria ALEX

Alex-ID: agm003389409 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm(DyRh)2
Alex-ID
agm003389409
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
246.56
ų
Cell a
3.8670
Å
Cell b
7.5029
Å
Cell c
8.7151
Å
α angle
90.00
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(DyRh)2
Pm
2.00 · 20.0%
Dy
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.5781
eV/atom
Corrected total energy
-63.1028
eV
Raw total energy
-63.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_322_spg36

Decomposition

Dy5Rh3 Pm8DyRh6 DyRh

Computed at

2022-02-11 19:28:45.265830

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: agm003389409).

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 agm003389409
data_agm003389409
_cell_length_a     3.86704
_cell_length_b     7.50294
_cell_length_c     8.71511
_cell_angle_alpha  90.00000
_cell_angle_beta   102.81820
_cell_angle_gamma  90.00000
_cell_volume       246.55985
_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 0.62604 0.91303 0.25209 1.00000
  Pm2 Pm 0.37396 0.41303 0.74791 1.00000
  Dy1 Dy 0.03105 0.24517 0.06209 1.00000
  Dy2 Dy 0.18545 0.52388 0.37091 1.00000
  Dy3 Dy 0.81455 0.02388 0.62909 1.00000
  Dy4 Dy 0.96895 0.74517 0.93791 1.00000
  Rh1 Rh 0.55079 0.54346 0.10159 1.00000
  Rh2 Rh 0.19782 0.14003 0.39564 1.00000
  Rh3 Rh 0.80218 0.64004 0.60436 1.00000
  Rh4 Rh 0.44921 0.04346 0.89841 1.00000
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