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PrHo2(ErAs2)3

Alexandria ALEX

Alex-ID: agm034888398 · Space group: C2/m (#12)

Basic Information

Formula
PrHo2(ErAs2)3
Alex-ID
agm034888398
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.33
ų
Cell a
9.2266
Å
Cell b
9.2266
Å
Cell c
8.2552
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2(ErAs2)3
Pr
1.00 · 8.3%
Ho
2.00 · 16.7%
Er
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.5086
eV/atom
Corrected total energy
-73.6305
eV
Raw total energy
-73.6305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
1.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

HoErAs2 HoEr3As4 PrAs

Computed at

2025-02-28 10:36:16

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: agm034888398).

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 agm034888398
data_agm034888398
_cell_length_a     9.22663
_cell_length_b     9.22663
_cell_length_c     8.25522
_cell_angle_alpha  77.07412
_cell_angle_beta   102.92588
_cell_angle_gamma  154.14211
_cell_volume       298.32556
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16776 0.83224 0.33461 1.00000
  Ho2 Ho 0.83224 0.16776 0.66539 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16606 0.83394 0.83189 1.00000
  Er3 Er 0.83394 0.16606 0.16811 1.00000
  As1 As 0.67032 0.32968 0.08450 1.00000
  As2 As 0.33362 0.66638 0.41644 1.00000
  As3 As 0.32968 0.67032 0.91550 1.00000
  As4 As 0.99968 0.00032 0.74012 1.00000
  As5 As 0.00032 0.99968 0.25988 1.00000
  As6 As 0.66638 0.33362 0.58356 1.00000
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