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PmDy2HoAs4

Alexandria ALEX

Alex-ID: agm079071849 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PmDy2HoAs4
Alex-ID
agm079071849
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.40
ų
Cell a
7.1772
Å
Cell b
7.1772
Å
Cell c
4.1468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2HoAs4
Pm
1.00 · 12.5%
Dy
2.00 · 25.0%
Ho
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5280
eV/atom
Corrected total energy
-49.3586
eV
Raw total energy
-49.3586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
0.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

DyHoAs2 Dy3HoAs4 PmAs

Computed at

2025-03-09 10:30:53

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: agm079071849).

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 agm079071849
data_agm079071849
_cell_length_a     7.17717
_cell_length_b     7.17717
_cell_length_c     4.14683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46894
_cell_volume       201.39705
_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 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  As1 As 0.24715 0.75285 0.50000 1.00000
  As2 As 0.75285 0.24715 0.50000 1.00000
  As3 As 0.75573 0.75573 0.00000 1.00000
  As4 As 0.24427 0.24427 0.00000 1.00000
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