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PrMg(H3Os)2

Alexandria ALEX

Alex-ID: agm007455903 · Space group: C2/c (#15)

Basic Information

Formula
PrMg(H3Os)2
Alex-ID
agm007455903
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.10
ų
Cell a
6.0748
Å
Cell b
6.0748
Å
Cell c
5.7438
Å
α angle
78.21
°
β angle
78.21
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(H3Os)2
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-101.2974
eV
Raw total energy
-101.2974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
4.3264
Total magnetisation
1.6219
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Pr4H9 PrH5Os Mg2H6Os Os

Computed at

2024-03-26 05:48:14.449296

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: agm007455903).

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 agm007455903
data_agm007455903
_cell_length_a     6.07484
_cell_length_b     6.07484
_cell_length_c     5.74384
_cell_angle_alpha  78.21098
_cell_angle_beta   78.21098
_cell_angle_gamma  98.51114
_cell_volume       199.09925
_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 0.83418 0.16582 0.75000 1.00000
  Pr2 Pr 0.16582 0.83418 0.25000 1.00000
  Mg1 Mg 0.39499 0.60501 0.75000 1.00000
  Mg2 Mg 0.60501 0.39499 0.25000 1.00000
  H1 H 0.45141 0.92769 0.86435 1.00000
  H2 H 0.07231 0.54859 0.63565 1.00000
  H3 H 0.54859 0.07231 0.13565 1.00000
  H4 H 0.92769 0.45141 0.36435 1.00000
  H5 H 0.18738 0.18216 0.91833 1.00000
  H6 H 0.81784 0.81262 0.58167 1.00000
  H7 H 0.81262 0.81784 0.08167 1.00000
  H8 H 0.18216 0.18738 0.41833 1.00000
  H9 H 0.50999 0.31913 0.62864 1.00000
  H10 H 0.68087 0.49001 0.87136 1.00000
  H11 H 0.49001 0.68087 0.37136 1.00000
  H12 H 0.31913 0.50999 0.12864 1.00000
  Os1 Os 0.06452 0.32946 0.16168 1.00000
  Os2 Os 0.67054 0.93548 0.33832 1.00000
  Os3 Os 0.93548 0.67054 0.83832 1.00000
  Os4 Os 0.32946 0.06452 0.66168 1.00000
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