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PrCd(H3Au)2

Alexandria ALEX

Alex-ID: agm007998050 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
PrCd(H3Au)2
Alex-ID
agm007998050
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
251.00
ų
Cell a
6.4198
Å
Cell b
6.4501
Å
Cell c
6.4576
Å
α angle
90.84
°
β angle
103.96
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd(H3Au)2
Pr
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-66.4424
eV
Raw total energy
-66.4424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.3528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

Cd2Au3 PrH3 H6Au

Computed at

2025-04-28 17:47:16

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: agm007998050).

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 agm007998050
data_agm007998050
_cell_length_a     6.41981
_cell_length_b     6.45012
_cell_length_c     6.45764
_cell_angle_alpha  90.83985
_cell_angle_beta   103.95829
_cell_angle_gamma  104.03660
_cell_volume       250.99566
_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
  Pr1 Pr 0.22367 0.69273 0.35312 1.00000
  Pr2 Pr 0.72320 0.35273 0.69234 1.00000
  Cd1 Cd 0.24015 0.12252 0.80271 1.00000
  Cd2 Cd 0.73982 0.80216 0.12397 1.00000
  H1 H 0.15194 0.96973 0.12223 1.00000
  H2 H 0.41758 0.76349 0.07987 1.00000
  H3 H 0.91760 0.07966 0.76445 1.00000
  H4 H 0.65239 0.12205 0.96982 1.00000
  H5 H 0.96479 0.36901 0.44830 1.00000
  H6 H 0.47848 0.63030 0.69783 1.00000
  H7 H 0.97716 0.69764 0.62936 1.00000
  H8 H 0.46533 0.44880 0.36878 1.00000
  H9 H 0.33996 0.08178 0.54547 1.00000
  H10 H 0.07887 0.47940 0.96323 1.00000
  H11 H 0.57929 0.96496 0.48014 1.00000
  H12 H 0.84095 0.54607 0.08248 1.00000
  Au1 Au 0.81278 0.25649 0.20240 1.00000
  Au2 Au 0.79150 0.84921 0.56890 1.00000
  Au3 Au 0.29179 0.56848 0.84842 1.00000
  Au4 Au 0.31274 0.20279 0.25618 1.00000
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