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NdCu(PAu)2

Alexandria ALEX

Alex-ID: agm076433489 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NdCu(PAu)2
Alex-ID
agm076433489
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
493.14
ų
Cell a
4.2011
Å
Cell b
9.3467
Å
Cell c
12.5589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu(PAu)2
Nd
4.00 · 16.7%
Cu
4.00 · 16.7%
P
8.00 · 33.3%
Au
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-118.9612
eV
Raw total energy
-118.9612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.0253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_1045_spg62

Decomposition

CuAu6 NdCuP2 NdP PAu

Computed at

2025-02-22 00:21:48

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: agm076433489).

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 agm076433489
data_agm076433489
_cell_length_a     4.20111
_cell_length_b     9.34666
_cell_length_c     12.55886
_cell_angle_alpha  90.00087
_cell_angle_beta   89.99982
_cell_angle_gamma  90.00439
_cell_volume       493.13976
_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 0.50009 0.57098 0.60377 1.00000
  Nd2 Nd 0.00010 0.07100 0.39627 1.00000
  Nd3 Nd 0.49991 0.92899 0.10373 1.00000
  Nd4 Nd 0.99990 0.42902 0.89622 1.00000
  Cu1 Cu 0.00001 0.17567 0.15737 1.00000
  Cu2 Cu 0.50003 0.67575 0.84267 1.00000
  Cu3 Cu 0.99997 0.32425 0.65733 1.00000
  Cu4 Cu 0.49996 0.82432 0.34263 1.00000
  P1 P 0.50005 0.18555 0.24440 1.00000
  P2 P 0.00006 0.68559 0.75564 1.00000
  P3 P 0.49994 0.31441 0.74436 1.00000
  P4 P 0.99994 0.81444 0.25560 1.00000
  P5 P 0.49989 0.59169 0.01556 1.00000
  P6 P 0.99982 0.09175 0.98445 1.00000
  P7 P 0.00019 0.40831 0.48444 1.00000
  P8 P 0.50013 0.90825 0.51555 1.00000
  Au1 Au 0.50019 0.33705 0.40420 1.00000
  Au2 Au 0.00013 0.83701 0.59580 1.00000
  Au3 Au 0.49982 0.16300 0.90419 1.00000
  Au4 Au 0.99989 0.66293 0.09581 1.00000
  Au5 Au 0.49995 0.37425 0.11429 1.00000
  Au6 Au 0.00003 0.87431 0.88572 1.00000
  Au7 Au 0.99997 0.62576 0.38571 1.00000
  Au8 Au 0.50003 0.12570 0.61427 1.00000
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