Navigation

HEAS Data Platform · Materials Science Database

PmNp2H7

Alexandria ALEX

Alex-ID: agm006209484 · Space group: Imm2 (#44)

Basic Information

Formula
PmNp2H7
Alex-ID
agm006209484
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
108.32
ų
Cell a
4.5120
Å
Cell b
6.7597
Å
Cell c
6.7591
Å
α angle
145.90
°
β angle
70.51
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNp2H7
H
7.00 · 70.0%
Np
2.00 · 20.0%
Pm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.3492
eV/atom
Corrected total energy
-56.8018
eV
Raw total energy
-56.8018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.6427
Total magnetisation
9.2963
μB

Additional Information

Prototype ID

AB2C7_753_spg1

Decomposition

Pm4H9 NpH3 Np

Computed at

2024-02-06 17:30:42

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: agm006209484).

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 agm006209484
data_agm006209484
_cell_length_a     4.51198
_cell_length_b     6.75966
_cell_length_c     6.75905
_cell_angle_alpha  145.89685
_cell_angle_beta   70.50783
_cell_angle_gamma  109.49015
_cell_volume       108.31586
_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
  H1 H 0.08001 0.99708 0.42460 1.00000
  H2 H 0.86646 0.78347 0.63810 1.00000
  H3 H 0.40049 0.55043 0.85037 1.00000
  H4 H 0.05935 0.20957 0.19179 1.00000
  H5 H 0.47321 0.60479 0.24595 1.00000
  H6 H 0.54604 0.20959 0.19176 1.00000
  H7 H 0.88712 0.55045 0.85035 1.00000
  Np1 Np 0.30410 0.70848 0.68787 1.00000
  Np2 Np 0.64238 0.04656 0.34934 1.00000
  Pm1 Pm 0.97324 0.39696 0.03804 1.00000
Get direct link