Navigation

HEAS Data Platform · Materials Science Database

Pm2CdNiH

Alexandria ALEX

Alex-ID: agm007495111 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm2CdNiH
Alex-ID
agm007495111
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.43
ų
Cell a
4.8816
Å
Cell b
6.3057
Å
Cell c
7.1597
Å
α angle
65.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdNiH
Pm
4.00 · 40.0%
Cd
2.00 · 20.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-42.3846
eV
Raw total energy
-42.3846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0851
eV
DOS at Fermi level
5.0945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Pm11Cd9Ni4 Pm2CdNi2 PmH2

Computed at

2024-05-29 11:01:37.005790

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: agm007495111).

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 agm007495111
data_agm007495111
_cell_length_a     4.88161
_cell_length_b     6.30573
_cell_length_c     7.15972
_cell_angle_alpha  65.42561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.42860
_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 0.75000 0.32988 0.43972 1.00000
  Pm2 Pm 0.75000 0.74146 0.89182 1.00000
  Pm3 Pm 0.25000 0.67012 0.56028 1.00000
  Pm4 Pm 0.25000 0.25854 0.10818 1.00000
  Cd1 Cd 0.25000 0.08489 0.76357 1.00000
  Cd2 Cd 0.75000 0.91511 0.23643 1.00000
  Ni1 Ni 0.25000 0.68931 0.16688 1.00000
  Ni2 Ni 0.75000 0.31069 0.83312 1.00000
  H1 H 0.25000 0.43453 0.35749 1.00000
  H2 H 0.75000 0.56547 0.64251 1.00000
Get direct link