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NpMn(BeH4)2

Alexandria ALEX

Alex-ID: agm007382706 · Space group: R-3 (#148)

Basic Information

Formula
NpMn(BeH4)2
Alex-ID
agm007382706
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
79.01
ų
Cell a
4.0429
Å
Cell b
4.0444
Å
Cell c
6.0468
Å
α angle
70.49
°
β angle
70.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn(BeH4)2
Np
1.00 · 8.3%
Mn
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-57.5241
eV
Raw total energy
-57.5241
eV

Electronic Structure

Indirect band gap
0.2013
eV
Direct band gap
0.2271
eV
DOS at Fermi level
1.6925
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

NpMnH5 NpH3 MnBe2 BeH2

Computed at

2025-05-27 06:44:35

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: agm007382706).

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 agm007382706
data_agm007382706
_cell_length_a     4.04289
_cell_length_b     4.04443
_cell_length_c     6.04675
_cell_angle_alpha  70.49027
_cell_angle_beta   70.50702
_cell_angle_gamma  59.99736
_cell_volume       79.00614
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.29406 0.29416 0.11752 1.00000
  Be2 Be 0.70594 0.70584 0.88248 1.00000
  H1 H 0.19067 0.19051 0.42817 1.00000
  H2 H 0.64976 0.27919 0.17072 1.00000
  H3 H 0.80933 0.80949 0.57183 1.00000
  H4 H 0.90063 0.64977 0.17090 1.00000
  H5 H 0.09937 0.35023 0.82910 1.00000
  H6 H 0.28057 0.89989 0.17012 1.00000
  H7 H 0.71943 0.10011 0.82988 1.00000
  H8 H 0.35024 0.72081 0.82928 1.00000
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