Navigation

HEAS Data Platform · Materials Science Database

Dy3Er2NpP6

Alexandria ALEX

Alex-ID: agm044744648 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er2NpP6
Alex-ID
agm044744648
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.69
ų
Cell a
6.8931
Å
Cell b
6.8931
Å
Cell c
6.8981
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2NpP6
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.4837
eV/atom
Corrected total energy
-86.1407
eV
Raw total energy
-86.1407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.5743
Total magnetisation
3.5453
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy3ErP4 DyErP2 DyNp2P3

Computed at

2025-02-03 00:15:47

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: agm044744648).

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 agm044744648
data_agm044744648
_cell_length_a     6.89309
_cell_length_b     6.89309
_cell_length_c     6.89807
_cell_angle_alpha  80.41612
_cell_angle_beta   99.58388
_cell_angle_gamma  60.01338
_cell_volume       267.69251
_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 0.16765 0.16765 0.00000 1.00000
  Dy2 Dy 0.83235 0.83235 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33365 0.33365 0.50000 1.00000
  Er2 Er 0.66635 0.66635 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41172 0.91805 0.74606 1.00000
  P2 P 0.24786 0.75214 0.25487 1.00000
  P3 P 0.58828 0.08195 0.25394 1.00000
  P4 P 0.08195 0.58828 0.74606 1.00000
  P5 P 0.75214 0.24786 0.74513 1.00000
  P6 P 0.91805 0.41172 0.25394 1.00000
Get direct link