Navigation

HEAS Data Platform · Materials Science Database

PrMgFeH6

Alexandria ALEX

Alex-ID: agm006952001 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
PrMgFeH6
Alex-ID
agm006952001
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
81.84
ų
Cell a
4.5726
Å
Cell b
4.5726
Å
Cell c
4.5195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgFeH6
Pr
1.00 · 11.1%
Mg
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.4276
eV/atom
Corrected total energy
-38.1278
eV
Raw total energy
-38.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9513
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

PrH3 Mg2FeH6 Fe

Computed at

2024-04-22 08:05:05.439079

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: agm006952001).

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 agm006952001
data_agm006952001
_cell_length_a     4.57260
_cell_length_b     4.57260
_cell_length_c     4.51946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       81.83593
_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 0.00000 0.00000 0.88085 1.00000
  Mg1 Mg 0.33333 0.66667 0.39812 1.00000
  Fe1 Fe 0.66667 0.33333 0.52010 1.00000
  H1 H 0.33460 0.16960 0.32430 1.00000
  H2 H 0.50671 0.01412 0.74311 1.00000
  H3 H 0.98588 0.49260 0.74311 1.00000
  H4 H 0.50740 0.49329 0.74311 1.00000
  H5 H 0.83500 0.66540 0.32430 1.00000
  H6 H 0.83040 0.16500 0.32430 1.00000
Get direct link