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Pm2(H3W)3

Alexandria ALEX

Alex-ID: agm006197818 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(H3W)3
Alex-ID
agm006197818
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.44
ų
Cell a
3.7076
Å
Cell b
6.5947
Å
Cell c
6.2365
Å
α angle
83.58
°
β angle
72.78
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(H3W)3
Pm
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3760
eV/atom
Formation energy
-0.0081
eV/atom
Corrected total energy
-77.6315
eV
Raw total energy
-77.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_519_spg71

Decomposition

PmH3 H2 W

Computed at

2024-02-02 07:38:31

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: agm006197818).

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 agm006197818
data_agm006197818
_cell_length_a     3.70757
_cell_length_b     6.59474
_cell_length_c     6.23653
_cell_angle_alpha  83.57783
_cell_angle_beta   72.77737
_cell_angle_gamma  106.46955
_cell_volume       136.44457
_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 0.55613 0.75154 0.63765 1.00000
  Pm2 Pm 0.44387 0.24846 0.36234 1.00000
  W1 W 0.24999 0.68217 0.18222 1.00000
  W2 W 1.00000 0.00000 0.00000 1.00000
  W3 W 0.75000 0.31783 0.81778 1.00000
  H1 H 0.66885 0.63142 0.29278 1.00000
  H2 H 0.89242 0.06868 0.28456 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.10758 0.93132 0.71544 1.00000
  H5 H 0.79288 0.17419 0.58854 1.00000
  H6 H 0.20712 0.82581 0.41146 1.00000
  H7 H 0.33115 0.36858 0.70722 1.00000
  H8 H 0.00001 0.50001 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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