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Nd8AgP4

Alexandria ALEX

Alex-ID: agm098001075 · Space group: Pm (#6)

Basic Information

Formula
Nd8AgP4
Alex-ID
agm098001075
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
366.03
ų
Cell a
4.0672
Å
Cell b
10.9093
Å
Cell c
9.8023
Å
α angle
57.31
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AgP4
Nd
8.00 · 61.5%
Ag
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.8291
eV/atom
Corrected total energy
-73.4482
eV
Raw total energy
-73.4482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0816
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8_1595_spg1

Decomposition

Nd6P5 NdAg Nd

Computed at

2025-06-18 03:17:12

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: agm098001075).

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 agm098001075
data_agm098001075
_cell_length_a     4.06722
_cell_length_b     10.90926
_cell_length_c     9.80227
_cell_angle_alpha  57.30894
_cell_angle_beta   90.00931
_cell_angle_gamma  90.01017
_cell_volume       366.03468
_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 0.57693 0.15962 0.32955 1.00000
  Nd2 Nd 0.07790 0.52335 0.01035 1.00000
  Nd3 Nd 0.57719 0.72602 0.62525 1.00000
  Nd4 Nd 0.07686 0.27466 0.54669 1.00000
  Nd5 Nd 0.07741 0.92899 0.24143 1.00000
  Nd6 Nd 0.57672 0.57980 0.36121 1.00000
  Nd7 Nd 0.57688 0.29352 0.85611 1.00000
  Nd8 Nd 0.57654 0.94699 0.80205 1.00000
  Ag1 Ag 0.07606 0.75994 0.07970 1.00000
  P1 P 0.07675 0.08366 0.88552 1.00000
  P2 P 0.07685 0.23820 0.09672 1.00000
  P3 P 0.07696 0.52920 0.60590 1.00000
  P4 P 0.07696 0.95606 0.55951 1.00000
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