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Pm5Dy2HoTh

Alexandria ALEX

Alex-ID: agm005167465 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm5Dy2HoTh
Alex-ID
agm005167465
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
611.33
ų
Cell a
5.6411
Å
Cell b
10.6219
Å
Cell c
10.5825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy2HoTh
Pm
10.00 · 55.6%
Dy
4.00 · 22.2%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.1554
eV/atom
Corrected total energy
-87.1256
eV
Raw total energy
-87.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
27.9321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm3Dy5 Pm HoTh

Computed at

2023-01-17 19:24:24.034377

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: agm005167465).

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 agm005167465
data_agm005167465
_cell_length_a     5.64111
_cell_length_b     10.62189
_cell_length_c     10.58250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.39913
_cell_volume       611.33118
_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 0.38599 0.77197 0.02510 1.00000
  Pm2 Pm 0.72364 0.44729 0.81244 1.00000
  Pm3 Pm 0.48148 0.96297 0.74468 1.00000
  Pm4 Pm 0.29344 0.58687 0.70433 1.00000
  Pm5 Pm 0.98589 0.97179 0.51848 1.00000
  Pm6 Pm 0.61401 0.22803 0.52510 1.00000
  Pm7 Pm 0.27636 0.55271 0.31244 1.00000
  Pm8 Pm 0.51852 0.03703 0.24468 1.00000
  Pm9 Pm 0.70656 0.41313 0.20433 1.00000
  Pm10 Pm 0.01411 0.02821 0.01848 1.00000
  Dy1 Dy 0.88480 0.76960 0.81138 1.00000
  Dy2 Dy 0.11256 0.22512 0.73728 1.00000
  Dy3 Dy 0.11520 0.23040 0.31138 1.00000
  Dy4 Dy 0.88744 0.77488 0.23728 1.00000
  Ho1 Ho 0.59439 0.18879 0.95873 1.00000
  Ho2 Ho 0.40561 0.81121 0.45873 1.00000
  Th1 Th 0.80103 0.60206 0.51155 1.00000
  Th2 Th 0.19897 0.39794 0.01155 1.00000
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