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PrMg3H8

Alexandria ALEX

Alex-ID: agm007183646 · Space group: R-3 (#148)

Basic Information

Formula
PrMg3H8
Alex-ID
agm007183646
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
120.46
ų
Cell a
6.3323
Å
Cell b
6.3323
Å
Cell c
6.3323
Å
α angle
46.14
°
β angle
46.14
°
γ angle
46.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg3H8
Pr
1.00 · 8.3%
Mg
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.2395
eV/atom
Corrected total energy
-38.3596
eV
Raw total energy
-38.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_226_spg148

Decomposition

PrH3 MgH2 Mg

Computed at

2024-01-28 14:42:10.885199

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: agm007183646).

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 agm007183646
data_agm007183646
_cell_length_a     6.33233
_cell_length_b     6.33233
_cell_length_c     6.33233
_cell_angle_alpha  46.14290
_cell_angle_beta   46.14290
_cell_angle_gamma  46.14290
_cell_volume       120.45762
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.71153 0.71153 0.71153 1.00000
  Mg2 Mg 0.28847 0.28847 0.28847 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82470 0.82470 0.82470 1.00000
  H2 H 0.34749 0.13213 0.67890 1.00000
  H3 H 0.17530 0.17530 0.17530 1.00000
  H4 H 0.13213 0.67890 0.34749 1.00000
  H5 H 0.86787 0.32110 0.65251 1.00000
  H6 H 0.67890 0.34749 0.13213 1.00000
  H7 H 0.32110 0.65251 0.86787 1.00000
  H8 H 0.65251 0.86787 0.32110 1.00000
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