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NaCu2PH

Alexandria ALEX

Alex-ID: agm007270364 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaCu2PH
Alex-ID
agm007270364
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.46
ų
Cell a
5.5458
Å
Cell b
5.5458
Å
Cell c
6.5943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2PH
Na
2.00 · 20.0%
Cu
4.00 · 40.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-38.4711
eV
Raw total energy
-38.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
2.4566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Na3Cu3P2 NaPH6 Na(CuP)2 Cu

Computed at

2024-11-10 01:01:32.563353

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: agm007270364).

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 agm007270364
data_agm007270364
_cell_length_a     5.54576
_cell_length_b     5.54576
_cell_length_c     6.59434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.59431
_cell_volume       131.46179
_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
  Na1 Na 0.04966 0.95034 0.25000 1.00000
  Na2 Na 0.95034 0.04966 0.75000 1.00000
  Cu1 Cu 0.33642 0.66358 0.44148 1.00000
  Cu2 Cu 0.66358 0.33642 0.55852 1.00000
  Cu3 Cu 0.33642 0.66358 0.05852 1.00000
  Cu4 Cu 0.66358 0.33642 0.94148 1.00000
  P1 P 0.77342 0.22658 0.25000 1.00000
  P2 P 0.22658 0.77342 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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