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Pm2(MnH)3

Alexandria ALEX

Alex-ID: agm006458184 · Space group: P-1 (#2)

Basic Information

Formula
Pm2(MnH)3
Alex-ID
agm006458184
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.08
ų
Cell a
4.6846
Å
Cell b
5.8930
Å
Cell c
9.4590
Å
α angle
72.36
°
β angle
104.38
°
γ angle
112.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(MnH)3
Pm
4.00 · 25.0%
Mn
6.00 · 37.5%
H
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3845
eV/atom
Formation energy
-0.0327
eV/atom
Corrected total energy
-93.9811
eV
Raw total energy
-93.9811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
11.5130
Total magnetisation
17.7065
μB

Additional Information

Prototype ID

A2B3C3_1729_spg2

Decomposition

Pm Mn PmH2

Computed at

2024-07-09 19:56:33.987287

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: agm006458184).

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 agm006458184
data_agm006458184
_cell_length_a     4.68458
_cell_length_b     5.89296
_cell_length_c     9.45902
_cell_angle_alpha  72.36266
_cell_angle_beta   104.37718
_cell_angle_gamma  112.64455
_cell_volume       227.08070
_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
  Pm1 Pm 0.08720 0.31200 0.87947 1.00000
  Pm2 Pm 0.84709 0.22344 0.45558 1.00000
  Pm3 Pm 0.15291 0.77656 0.54442 1.00000
  Pm4 Pm 0.91280 0.68800 0.12053 1.00000
  Mn1 Mn 0.50205 0.64078 0.36429 1.00000
  Mn2 Mn 0.38608 0.92963 0.85663 1.00000
  Mn3 Mn 0.61392 0.07037 0.14337 1.00000
  Mn4 Mn 0.49795 0.35922 0.63571 1.00000
  Mn5 Mn 0.24311 0.23851 0.23614 1.00000
  Mn6 Mn 0.75689 0.76149 0.76386 1.00000
  H1 H 0.39299 0.94648 0.30602 1.00000
  H2 H 0.51983 0.67495 0.90773 1.00000
  H3 H 0.48017 0.32505 0.09227 1.00000
  H4 H 0.60701 0.05352 0.69398 1.00000
  H5 H 0.46095 0.72905 0.16501 1.00000
  H6 H 0.53905 0.27095 0.83499 1.00000
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