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Dy2Ho3ErP6

Alexandria ALEX

Alex-ID: agm034007662 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho3ErP6
Alex-ID
agm034007662
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.52
ų
Cell a
8.9202
Å
Cell b
8.9202
Å
Cell c
7.9812
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3ErP6
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.6142
eV/atom
Corrected total energy
-79.3358
eV
Raw total energy
-79.3358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.2629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

HoEr3P4 Ho3ErP4 Dy3HoP4

Computed at

2024-11-13 10:50:59.975339

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: agm034007662).

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 agm034007662
data_agm034007662
_cell_length_a     8.92019
_cell_length_b     8.92019
_cell_length_c     7.98125
_cell_angle_alpha  77.07543
_cell_angle_beta   77.07543
_cell_angle_gamma  25.85134
_cell_volume       269.52283
_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
  Dy1 Dy 0.83342 0.83342 0.83319 1.00000
  Dy2 Dy 0.16658 0.16658 0.16681 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16662 0.16662 0.66678 1.00000
  Ho3 Ho 0.83338 0.83338 0.33322 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66608 0.66608 0.91624 1.00000
  P2 P 0.66663 0.66663 0.41759 1.00000
  P3 P 0.33392 0.33392 0.08376 1.00000
  P4 P 0.99971 0.99971 0.24937 1.00000
  P5 P 0.00029 0.00029 0.75063 1.00000
  P6 P 0.33337 0.33337 0.58241 1.00000
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