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PaCd(CuH4)2

Alexandria ALEX

Alex-ID: agm007200957 · Space group: Cm (#8)

Basic Information

Formula
PaCd(CuH4)2
Alex-ID
agm007200957
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.01
ų
Cell a
3.5492
Å
Cell b
6.5024
Å
Cell c
5.2517
Å
α angle
109.95
°
β angle
90.00
°
γ angle
105.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCd(CuH4)2
Pa
1.00 · 8.3%
Cd
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-45.2172
eV
Raw total energy
-45.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
3.6271
Total magnetisation
0.9179
μB

Additional Information

Prototype ID

ABC2D8_227_spg1

Decomposition

PaH4 CdH4 Cu

Computed at

2024-01-28 13:23:58.776159

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: agm007200957).

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 agm007200957
data_agm007200957
_cell_length_a     3.54916
_cell_length_b     6.50239
_cell_length_c     5.25166
_cell_angle_alpha  109.94824
_cell_angle_beta   89.99864
_cell_angle_gamma  105.85196
_cell_volume       109.01034
_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
  Pa1 Pa 0.98981 0.52129 0.52739 1.00000
  Cd1 Cd 0.23139 0.00495 0.17441 1.00000
  Cu1 Cu 0.54669 0.63381 0.10194 1.00000
  Cu2 Cu 0.33427 0.21144 0.79107 1.00000
  H1 H 0.58998 0.72146 0.46283 1.00000
  H2 H 0.06232 0.66566 0.16046 1.00000
  H3 H 0.39019 0.32232 0.53828 1.00000
  H4 H 0.42020 0.38218 0.15385 1.00000
  H5 H 0.57020 0.68177 0.81059 1.00000
  H6 H 0.80497 0.15225 0.27064 1.00000
  H7 H 0.19840 0.93761 0.76015 1.00000
  H8 H 0.86160 0.26526 0.74840 1.00000
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