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AcPr2H7

Alexandria ALEX

Alex-ID: agm006209355 · Space group: Cm (#8)

Basic Information

Formula
AcPr2H7
Alex-ID
agm006209355
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.38
ų
Cell a
6.9507
Å
Cell b
5.6514
Å
Cell c
6.9485
Å
α angle
114.02
°
β angle
33.50
°
γ angle
113.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2H7
H
7.00 · 70.0%
Pr
2.00 · 20.0%
Ac
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.6194
eV/atom
Corrected total energy
-42.5482
eV
Raw total energy
-42.5482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2225
eV
DOS at Fermi level
2.5120
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

AcH3 PrH2

Computed at

2024-02-07 11:43:41

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: agm006209355).

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 agm006209355
data_agm006209355
_cell_length_a     6.95074
_cell_length_b     5.65142
_cell_length_c     6.94853
_cell_angle_alpha  114.01662
_cell_angle_beta   33.50093
_cell_angle_gamma  113.99476
_cell_volume       136.38144
_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
  H1 H 0.14357 0.82574 0.16655 1.00000
  H2 H 0.79529 0.95123 0.81952 1.00000
  H3 H 0.59560 0.43316 0.61912 1.00000
  H4 H 0.14812 0.29976 0.17177 1.00000
  H5 H 0.47141 0.67971 0.49495 1.00000
  H6 H 0.36111 0.18223 0.38418 1.00000
  H7 H 0.80154 0.48028 0.82543 1.00000
  Pr1 Pr 0.63812 0.07125 0.66152 1.00000
  Pr2 Pr 0.30484 0.73730 0.32889 1.00000
  Ac1 Ac 0.97280 0.39673 0.99624 1.00000
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