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PrCd2H7

Alexandria ALEX

Alex-ID: agm006197461 · Space group: Cm (#8)

Basic Information

Formula
PrCd2H7
Alex-ID
agm006197461
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.50
ų
Cell a
6.6620
Å
Cell b
6.6620
Å
Cell c
6.6630
Å
α angle
144.50
°
β angle
40.84
°
γ angle
124.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd2H7
Pr
1.00 · 10.0%
H
7.00 · 70.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-0.1090
eV/atom
Corrected total energy
-30.3991
eV
Raw total energy
-30.3991
eV

Electronic Structure

Indirect band gap
0.9543
eV
Direct band gap
1.8825
eV
DOS at Fermi level
-0.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_870_spg1

Decomposition

CdH4 PrH3 Cd

Computed at

2023-10-29 13:59:20

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: agm006197461).

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 agm006197461
data_agm006197461
_cell_length_a     6.66203
_cell_length_b     6.66199
_cell_length_c     6.66303
_cell_angle_alpha  144.50278
_cell_angle_beta   40.83611
_cell_angle_gamma  124.83842
_cell_volume       111.50282
_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 0.09884 0.25861 0.82398 1.00000
  H1 H 0.13728 0.84284 0.18379 1.00000
  H2 H 0.83302 0.75364 0.58486 1.00000
  H3 H 0.32351 0.65694 0.18354 1.00000
  H4 H 0.74714 0.15821 0.26912 1.00000
  H5 H 0.36959 0.03210 0.72949 1.00000
  H6 H 0.55304 0.35171 0.26958 1.00000
  H7 H 0.96626 0.43434 0.72975 1.00000
  Cd1 Cd 0.44971 0.93633 0.84666 1.00000
  Cd2 Cd 0.75400 0.63267 0.84737 1.00000
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