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BaCu2PH2

Alexandria ALEX

Alex-ID: agm004746751 · Space group: P2_1/m (#11)

Basic Information

Formula
BaCu2PH2
Alex-ID
agm004746751
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.87
ų
Cell a
5.0719
Å
Cell b
6.5405
Å
Cell c
6.5502
Å
α angle
111.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2PH2
Ba
2.00 · 16.7%
Cu
4.00 · 33.3%
P
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.3461
eV/atom
Corrected total energy
-48.4167
eV
Raw total energy
-48.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
6.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_222_spg63

Decomposition

PH4 BaCuH3 BaPH Cu

Computed at

2022-07-11 22:38:09.288688

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: agm004746751).

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 agm004746751
data_agm004746751
_cell_length_a     5.07190
_cell_length_b     6.54050
_cell_length_c     6.55024
_cell_angle_alpha  111.71810
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00003
_cell_volume       201.86552
_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
  Ba1 Ba 0.75000 0.31810 0.69586 1.00000
  Ba2 Ba 0.25000 0.68190 0.30414 1.00000
  Cu1 Cu 0.50037 0.16354 0.17759 1.00000
  Cu2 Cu 0.99963 0.16354 0.17759 1.00000
  Cu3 Cu 0.00037 0.83646 0.82241 1.00000
  Cu4 Cu 0.49963 0.83646 0.82241 1.00000
  P1 P 0.25000 0.15378 0.87061 1.00000
  P2 P 0.75000 0.84622 0.12939 1.00000
  H1 H 0.25000 0.22503 0.36434 1.00000
  H2 H 0.25000 0.64717 0.74759 1.00000
  H3 H 0.75000 0.77497 0.63566 1.00000
  H4 H 0.75000 0.35283 0.25241 1.00000
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