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PmDyEr5Tm2

Alexandria ALEX

Alex-ID: agm005167148 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmDyEr5Tm2
Alex-ID
agm005167148
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
571.21
ų
Cell a
5.5506
Å
Cell b
10.2068
Å
Cell c
10.4772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDyEr5Tm2
Pm
2.00 · 11.1%
Dy
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-79.2539
eV
Raw total energy
-79.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
28.9650
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmDyEr4 ErTm2

Computed at

2023-01-17 20:13:10.451490

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: agm005167148).

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 agm005167148
data_agm005167148
_cell_length_a     5.55059
_cell_length_b     10.20682
_cell_length_c     10.47718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.77770
_cell_volume       571.20928
_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 0.58404 0.16807 0.95131 1.00000
  Pm2 Pm 0.41596 0.83193 0.45131 1.00000
  Dy1 Dy 0.80025 0.60050 0.51212 1.00000
  Dy2 Dy 0.19975 0.39950 0.01212 1.00000
  Er1 Er 0.38886 0.77773 0.02305 1.00000
  Er2 Er 0.71868 0.43736 0.81150 1.00000
  Er3 Er 0.47816 0.95632 0.73651 1.00000
  Er4 Er 0.29887 0.59774 0.70941 1.00000
  Er5 Er 0.98219 0.96439 0.52515 1.00000
  Er6 Er 0.61114 0.22227 0.52305 1.00000
  Er7 Er 0.28132 0.56264 0.31150 1.00000
  Er8 Er 0.52184 0.04368 0.23651 1.00000
  Er9 Er 0.70113 0.40226 0.20941 1.00000
  Er10 Er 0.01781 0.03561 0.02515 1.00000
  Tm1 Tm 0.88680 0.77360 0.81864 1.00000
  Tm2 Tm 0.11027 0.22053 0.73628 1.00000
  Tm3 Tm 0.11320 0.22640 0.31864 1.00000
  Tm4 Tm 0.88973 0.77947 0.23628 1.00000
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