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NaMnH6Pt

Alexandria ALEX

Alex-ID: agm007107498 · Space group: R3 (#146)

Basic Information

Formula
NaMnH6Pt
Alex-ID
agm007107498
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
90.30
ų
Cell a
4.7727
Å
Cell b
4.7745
Å
Cell c
5.3241
Å
α angle
116.48
°
β angle
63.84
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnH6Pt
Na
1.00 · 11.1%
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-37.3093
eV
Raw total energy
-37.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
1.7440
Total magnetisation
3.9985
μB

Additional Information

Prototype ID

ABCD6_179_spg8

Decomposition

MnH2 H10Pt Na2H6Pt MnPt

Computed at

2024-01-28 03:57:03.454340

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: agm007107498).

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 agm007107498
data_agm007107498
_cell_length_a     4.77268
_cell_length_b     4.77451
_cell_length_c     5.32406
_cell_angle_alpha  116.48011
_cell_angle_beta   63.83801
_cell_angle_gamma  119.92859
_cell_volume       90.30296
_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 0.32265 0.56404 0.35957 1.00000
  Mn1 Mn 0.85556 0.03394 0.76932 1.00000
  H1 H 0.22485 0.08473 0.90466 1.00000
  H2 H 0.74231 0.06509 0.48375 1.00000
  H3 H 0.82140 0.60586 0.48367 1.00000
  H4 H 0.80607 0.48840 0.90498 1.00000
  H5 H 0.40384 0.66705 0.90453 1.00000
  H6 H 0.28060 0.14463 0.48377 1.00000
  Pt1 Pt 0.54263 0.34631 0.70596 1.00000
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