Pm(CuH4)3

Alexandria ALEX

Alex-ID: agm007306500 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Pm(CuH4)3

Alex-ID

agm007306500

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

283.06

Å³

Cell a

6.8378

Cell b

6.6994

Cell c

7.1051

α angle

115.37

β angle

91.56

γ angle

103.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(CuH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0913

eV/atom

Formation energy

-0.0935

eV/atom

Corrected total energy

-115.2069

Raw total energy

-115.2069

Electronic Structure

Indirect band gap

1.5080

Direct band gap

1.5652

DOS at Fermi level

-0.0001

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_383_spg1

Decomposition

CuH4 PmH3 Cu

Computed at

2024-02-11 11:33:13

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: agm007306500).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007306500
data_agm007306500
_cell_length_a     6.83777
_cell_length_b     6.69937
_cell_length_c     7.10514
_cell_angle_alpha  115.37156
_cell_angle_beta   91.56007
_cell_angle_gamma  103.42336
_cell_volume       283.06243
_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 0.02710 0.22695 0.05539 1.00000
  Pm2 Pm 0.69723 0.21026 0.57677 1.00000
  Cu1 Cu 0.59029 0.83477 0.76159 1.00000
  Cu2 Cu 0.91816 0.67059 0.89238 1.00000
  Cu3 Cu 0.64359 0.85996 0.11793 1.00000
  Cu4 Cu 0.21319 0.80224 0.73631 1.00000
  Cu5 Cu 0.40341 0.76074 0.39425 1.00000
  Cu6 Cu 0.25964 0.84642 0.12973 1.00000
  H1 H 0.86087 0.55560 0.22720 1.00000
  H2 H 0.99016 0.56858 0.65033 1.00000
  H3 H 0.88340 0.53471 0.32241 1.00000
  H4 H 0.67245 0.65531 0.85871 1.00000
  H5 H 0.90260 0.41460 0.89262 1.00000
  H6 H 0.99787 0.06405 0.56741 1.00000
  H7 H 0.75637 0.06393 0.79955 1.00000
  H8 H 0.20297 0.36156 0.40448 1.00000
  H9 H 0.96533 0.04123 0.45279 1.00000
  H10 H 0.43099 0.87232 0.96634 1.00000
  H11 H 0.64653 0.81225 0.33350 1.00000
  H12 H 0.35384 0.26619 0.68602 1.00000
  H13 H 0.40976 0.39500 0.73984 1.00000
  H14 H 0.57325 0.44864 0.43552 1.00000
  H15 H 0.03443 0.89536 0.11604 1.00000
  H16 H 0.13970 0.02782 0.76714 1.00000
  H17 H 0.22482 0.59854 0.18348 1.00000
  H18 H 0.40001 0.36215 0.09438 1.00000
  H19 H 0.38493 0.23126 0.02552 1.00000
  H20 H 0.79671 0.13318 0.25657 1.00000
  H21 H 0.38037 0.67405 0.58207 1.00000
  H22 H 0.20566 0.23358 0.35410 1.00000
  H23 H 0.35455 0.00167 0.39976 1.00000
  H24 H 0.55480 0.32645 0.34488 1.00000

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