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NaMnH4Pt

Alexandria ALEX

Alex-ID: agm007657574 · Space group: P2_1/m (#11)

Basic Information

Formula
NaMnH4Pt
Alex-ID
agm007657574
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.79
ų
Cell a
4.9156
Å
Cell b
5.0592
Å
Cell c
6.4545
Å
α angle
84.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnH4Pt
Na
2.00 · 14.3%
Mn
2.00 · 14.3%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-61.3098
eV
Raw total energy
-61.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0733
eV
DOS at Fermi level
1.3474
Total magnetisation
8.2456
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

MnH2 Na2H6Pt MnPt

Computed at

2024-02-08 18:03:17

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: agm007657574).

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 agm007657574
data_agm007657574
_cell_length_a     4.91557
_cell_length_b     5.05920
_cell_length_c     6.45453
_cell_angle_alpha  84.54023
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.78857
_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
  Na1 Na 0.75000 0.30759 0.37381 1.00000
  Na2 Na 0.25000 0.69241 0.62619 1.00000
  Mn1 Mn 0.75000 0.78204 0.01159 1.00000
  Mn2 Mn 0.25000 0.21796 0.98841 1.00000
  H1 H 0.52647 0.80103 0.26885 1.00000
  H2 H 0.02647 0.19897 0.73115 1.00000
  H3 H 0.47353 0.19897 0.73115 1.00000
  H4 H 0.97353 0.80103 0.26885 1.00000
  H5 H 0.75000 0.61104 0.66569 1.00000
  H6 H 0.25000 0.38896 0.33431 1.00000
  H7 H 0.75000 0.13835 0.05579 1.00000
  H8 H 0.25000 0.86165 0.94421 1.00000
  Pt1 Pt 0.75000 0.34070 0.83443 1.00000
  Pt2 Pt 0.25000 0.65930 0.16557 1.00000
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