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Pm(Cu2H3)2

Alexandria ALEX

Alex-ID: agm007337443 · Space group: P1 (#1)

Basic Information

Formula
Pm(Cu2H3)2
Alex-ID
agm007337443
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.05
ų
Cell a
4.3929
Å
Cell b
4.4946
Å
Cell c
5.9365
Å
α angle
109.04
°
β angle
110.42
°
γ angle
92.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Cu2H3)2
Pm
1.00 · 9.1%
Cu
4.00 · 36.4%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-42.3195
eV
Raw total energy
-42.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_113_spg12

Decomposition

CuH4 PmH3 Cu

Computed at

2024-10-22 08:56:38.274440

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: agm007337443).

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 agm007337443
data_agm007337443
_cell_length_a     4.39294
_cell_length_b     4.49457
_cell_length_c     5.93652
_cell_angle_alpha  109.03597
_cell_angle_beta   110.42252
_cell_angle_gamma  92.84825
_cell_volume       102.05460
_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 0.87961 0.03947 0.13173 1.00000
  Cu1 Cu 0.28408 0.44712 0.87494 1.00000
  Cu2 Cu 0.44111 0.64730 0.37067 1.00000
  Cu3 Cu 0.08843 0.85063 0.64030 1.00000
  Cu4 Cu 0.66069 0.30154 0.63360 1.00000
  H1 H 0.49586 0.15298 0.80562 1.00000
  H2 H 0.98504 0.18450 0.57142 1.00000
  H3 H 0.39005 0.77578 0.12022 1.00000
  H4 H 0.46143 0.25775 0.31366 1.00000
  H5 H 0.77572 0.70570 0.70554 1.00000
  H6 H 0.03803 0.63715 0.33230 1.00000
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