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NdDy2(HoAs2)3

Alexandria ALEX

Alex-ID: agm034907549 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(HoAs2)3
Alex-ID
agm034907549
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.09
ų
Cell a
9.2457
Å
Cell b
9.2457
Å
Cell c
8.2724
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(HoAs2)3
Nd
1.00 · 8.3%
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.5219
eV/atom
Corrected total energy
-73.8754
eV
Raw total energy
-73.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
1.3401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

DyHoAs2 DyHo3As4 NdAs

Computed at

2025-02-06 21:13:51

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: agm034907549).

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 agm034907549
data_agm034907549
_cell_length_a     9.24566
_cell_length_b     9.24566
_cell_length_c     8.27240
_cell_angle_alpha  77.05808
_cell_angle_beta   102.94192
_cell_angle_gamma  154.14825
_cell_volume       300.09488
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.16604 0.83396 0.33208 1.00000
  Dy2 Dy 0.83396 0.16604 0.66792 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83234 0.16766 0.16551 1.00000
  Ho3 Ho 0.16766 0.83234 0.83449 1.00000
  As1 As 0.33074 0.66926 0.41446 1.00000
  As2 As 0.33341 0.66659 0.91775 1.00000
  As3 As 0.66926 0.33074 0.58554 1.00000
  As4 As 0.00085 0.99915 0.75789 1.00000
  As5 As 0.99915 0.00085 0.24211 1.00000
  As6 As 0.66659 0.33341 0.08225 1.00000
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