Nd8As14Pd17

Alexandria ALEX

Alex-ID: agm017156379 · Space group: I4cm (#108)

Alexandria Database API

Basic Information

Formula

Nd8As14Pd17

Alex-ID

agm017156379

Elements

Sites

Space group

I4cm (#108)

Crystal system

tetragonal

Volume

1,507.75

Å³

Cell a

13.2662

Cell b

13.2662

Cell c

13.2662

α angle

125.00

β angle

125.01

γ angle

81.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd8As14Pd17

16.00 · 20.5%

28.00 · 35.9%

34.00 · 43.6%

Energy & Stability

Energy above hull

0.0072

eV/atom

Formation energy

-0.9006

eV/atom

Corrected total energy

-453.3460

Raw total energy

-453.3459

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.4183

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A8B14C17_0_spg108

Decomposition

Nd7As12Pd17 As2Pd NdAs

Computed at

2024-12-25 19:21:13

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: agm017156379).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017156379
data_agm017156379
_cell_length_a     13.26616
_cell_length_b     13.26616
_cell_length_c     13.26616
_cell_angle_alpha  125.00312
_cell_angle_beta   125.01307
_cell_angle_gamma  81.52462
_cell_volume       1507.74567
_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 0.58715 0.05384 0.00001 1.00000
  Nd2 Nd 0.05383 0.58714 0.99999 1.00000
  Nd3 Nd 0.08715 0.08714 0.53331 1.00000
  Nd4 Nd 0.55383 0.55384 0.46669 1.00000
  Nd5 Nd 0.32968 0.82968 0.50000 1.00000
  Nd6 Nd 0.82968 0.32968 0.50000 1.00000
  Nd7 Nd 0.31801 0.31801 0.00000 1.00000
  Nd8 Nd 0.81801 0.81801 0.00000 1.00000
  Nd9 Nd 0.83107 0.58133 0.26218 1.00000
  Nd10 Nd 0.31916 0.56889 0.73782 1.00000
  Nd11 Nd 0.06886 0.33108 0.24974 1.00000
  Nd12 Nd 0.81916 0.08133 0.75027 1.00000
  Nd13 Nd 0.08134 0.81913 0.75026 1.00000
  Nd14 Nd 0.33107 0.06889 0.24973 1.00000
  Nd15 Nd 0.58134 0.83108 0.26222 1.00000
  Nd16 Nd 0.56886 0.31913 0.73778 1.00000
  As1 As 0.27521 0.02026 0.76120 1.00000
  As2 As 0.25906 0.51401 0.23880 1.00000
  As3 As 0.01399 0.77518 0.25492 1.00000
  As4 As 0.75906 0.52026 0.74505 1.00000
  As5 As 0.52025 0.75907 0.74508 1.00000
  As6 As 0.77521 0.01401 0.25495 1.00000
  As7 As 0.02025 0.27518 0.76118 1.00000
  As8 As 0.51399 0.25907 0.23882 1.00000
  As9 As 0.33577 0.10144 0.54896 1.00000
  As10 As 0.55247 0.78680 0.45104 1.00000
  As11 As 0.28679 0.83576 0.23430 1.00000
  As12 As 0.05247 0.60144 0.76567 1.00000
  As13 As 0.60146 0.05249 0.76570 1.00000
  As14 As 0.83577 0.28680 0.23433 1.00000
  As15 As 0.10146 0.33576 0.54897 1.00000
  As16 As 0.78679 0.55249 0.45103 1.00000
  As17 As 0.12656 0.62656 0.50000 1.00000
  As18 As 0.62656 0.12656 0.50000 1.00000
  As19 As 0.38880 0.55739 0.99999 1.00000
  As20 As 0.55739 0.38881 0.00001 1.00000
  As21 As 0.88880 0.88881 0.83142 1.00000
  As22 As 0.05739 0.05739 0.16858 1.00000
  As23 As 0.12105 0.12105 0.00000 1.00000
  As24 As 0.62105 0.62105 0.00000 1.00000
  As25 As 0.38352 0.87294 0.00001 1.00000
  As26 As 0.87293 0.38352 0.99999 1.00000
  As27 As 0.88352 0.88352 0.51059 1.00000
  As28 As 0.37293 0.37294 0.48941 1.00000
  Pd1 Pd 0.12451 0.93634 0.28286 1.00000
  Pd2 Pd 0.65348 0.84165 0.71714 1.00000
  Pd3 Pd 0.34167 0.62454 0.18817 1.00000
  Pd4 Pd 0.15348 0.43634 0.81183 1.00000
  Pd5 Pd 0.43637 0.15350 0.81183 1.00000
  Pd6 Pd 0.62451 0.34165 0.18817 1.00000
  Pd7 Pd 0.93637 0.12454 0.28287 1.00000
  Pd8 Pd 0.84167 0.65350 0.71713 1.00000
  Pd9 Pd 0.57696 0.81532 0.00001 1.00000
  Pd10 Pd 0.81531 0.57695 0.99999 1.00000
  Pd11 Pd 0.07696 0.07695 0.76164 1.00000
  Pd12 Pd 0.31531 0.31532 0.23836 1.00000
  Pd13 Pd 0.83556 0.07578 0.99998 1.00000
  Pd14 Pd 0.07581 0.83558 0.00002 1.00000
  Pd15 Pd 0.33556 0.33558 0.75977 1.00000
  Pd16 Pd 0.57581 0.57578 0.24023 1.00000
  Pd17 Pd 0.27616 0.73381 0.00001 1.00000
  Pd18 Pd 0.73380 0.27615 0.99999 1.00000
  Pd19 Pd 0.77616 0.77615 0.54235 1.00000
  Pd20 Pd 0.23380 0.23381 0.45765 1.00000
  Pd21 Pd 0.08014 0.83034 0.50755 1.00000
  Pd22 Pd 0.32279 0.57259 0.49245 1.00000
  Pd23 Pd 0.07260 0.58014 0.24982 1.00000
  Pd24 Pd 0.82279 0.33034 0.75020 1.00000
  Pd25 Pd 0.33031 0.82277 0.75018 1.00000
  Pd26 Pd 0.58014 0.07259 0.24980 1.00000
  Pd27 Pd 0.83031 0.08014 0.50754 1.00000
  Pd28 Pd 0.57260 0.32277 0.49246 1.00000
  Pd29 Pd 0.06310 0.31897 0.99999 1.00000
  Pd30 Pd 0.31897 0.06311 0.00001 1.00000
  Pd31 Pd 0.56310 0.56311 0.74414 1.00000
  Pd32 Pd 0.81897 0.81897 0.25586 1.00000
  Pd33 Pd 0.49914 0.99914 0.50000 1.00000
  Pd34 Pd 0.99914 0.49914 0.50000 1.00000

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