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Pm4Dy9Ho11

Alexandria ALEX

Alex-ID: agm005753680 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4Dy9Ho11
Alex-ID
agm005753680
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
761.77
ų
Cell a
3.5266
Å
Cell b
14.7019
Å
Cell c
14.7019
Å
α angle
92.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy9Ho11
Pm
4.00 · 16.7%
Dy
9.00 · 37.5%
Ho
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-109.5110
eV
Raw total energy
-109.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
33.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_10_spg65

Decomposition

Dy5Ho Pm2DyHo6 Pm3Dy5

Computed at

2023-07-11 05:23:54.496343

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: agm005753680).

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 agm005753680
data_agm005753680
_cell_length_a     3.52658
_cell_length_b     14.70194
_cell_length_c     14.70194
_cell_angle_alpha  92.06028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.76796
_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 0.50000 0.54816 0.72100 1.00000
  Pm2 Pm 0.50000 0.45184 0.27900 1.00000
  Pm3 Pm 0.50000 0.72100 0.54816 1.00000
  Pm4 Pm 0.50000 0.27900 0.45184 1.00000
  Dy1 Dy 0.50000 0.62448 0.12852 1.00000
  Dy2 Dy 0.50000 0.37552 0.87148 1.00000
  Dy3 Dy 0.50000 0.12852 0.62448 1.00000
  Dy4 Dy 0.50000 0.87148 0.37552 1.00000
  Dy5 Dy 0.50000 0.79382 0.96259 1.00000
  Dy6 Dy 0.50000 0.20618 0.03741 1.00000
  Dy7 Dy 0.50000 0.96259 0.79382 1.00000
  Dy8 Dy 0.50000 0.03741 0.20618 1.00000
  Dy9 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.58490 0.92182 1.00000
  Ho2 Ho 0.00000 0.41510 0.07818 1.00000
  Ho3 Ho 0.00000 0.92182 0.58490 1.00000
  Ho4 Ho 0.00000 0.07818 0.41510 1.00000
  Ho5 Ho 0.00000 0.65915 0.34085 1.00000
  Ho6 Ho 0.00000 0.34085 0.65915 1.00000
  Ho7 Ho 0.00000 0.83152 0.16848 1.00000
  Ho8 Ho 0.00000 0.16848 0.83152 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.00000 0.75734 0.75734 1.00000
  Ho11 Ho 0.00000 0.24266 0.24266 1.00000
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