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Nd3As4Pd7

Alexandria ALEX

Alex-ID: agm005703467 · Space group: C2/m (#12)

Basic Information

Formula
Nd3As4Pd7
Alex-ID
agm005703467
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.94
ų
Cell a
4.2076
Å
Cell b
8.2854
Å
Cell c
8.4532
Å
α angle
70.95
°
β angle
75.59
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3As4Pd7
Nd
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9104
eV/atom
Corrected total energy
-82.0105
eV
Raw total energy
-82.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Nd3As4Pd7

Computed at

2023-06-29 15:55:25.244496

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: agm005703467).

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 agm005703467
data_agm005703467
_cell_length_a     4.20758
_cell_length_b     8.28537
_cell_length_c     8.45316
_cell_angle_alpha  70.94587
_cell_angle_beta   75.58896
_cell_angle_gamma  75.29060
_cell_volume       264.93672
_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 0.32106 0.18467 0.17321 1.00000
  Nd2 Nd 0.67894 0.81533 0.82679 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66097 0.43785 0.24021 1.00000
  As2 As 0.33903 0.56215 0.75979 1.00000
  As3 As 0.89329 0.89019 0.32322 1.00000
  As4 As 0.10671 0.10981 0.67678 1.00000
  Pd1 Pd 0.30592 0.86128 0.52687 1.00000
  Pd2 Pd 0.49009 0.23208 0.78775 1.00000
  Pd3 Pd 0.83850 0.40299 0.92000 1.00000
  Pd4 Pd 0.69408 0.13872 0.47313 1.00000
  Pd5 Pd 0.16150 0.59701 0.08000 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50991 0.76792 0.21225 1.00000
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