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NdDy3(YP3)2

Alexandria ALEX

Alex-ID: agm026586331 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3(YP3)2
Alex-ID
agm026586331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.14
ų
Cell a
9.0248
Å
Cell b
9.0248
Å
Cell c
8.0753
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3(YP3)2
Nd
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.6003
eV/atom
Corrected total energy
-83.1724
eV
Raw total energy
-83.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.2943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

DyY3P4 Dy3YP4 NdP

Computed at

2025-03-07 06:30:24

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: agm026586331).

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 agm026586331
data_agm026586331
_cell_length_a     9.02483
_cell_length_b     9.02483
_cell_length_c     8.07527
_cell_angle_alpha  77.05580
_cell_angle_beta   102.94420
_cell_angle_gamma  154.14538
_cell_volume       279.14285
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16652 0.83348 0.33238 1.00000
  Dy3 Dy 0.83348 0.16652 0.66762 1.00000
  Y1 Y 0.16752 0.83248 0.83448 1.00000
  Y2 Y 0.83248 0.16752 0.16552 1.00000
  P1 P 0.66919 0.33081 0.58423 1.00000
  P2 P 0.33348 0.66652 0.91648 1.00000
  P3 P 0.33081 0.66919 0.41577 1.00000
  P4 P 0.99979 0.00021 0.24306 1.00000
  P5 P 0.00021 0.99979 0.75694 1.00000
  P6 P 0.66652 0.33348 0.08352 1.00000
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