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NaMn2CdH8

Alexandria ALEX

Alex-ID: agm007198489 · Space group: R-3 (#148)

Basic Information

Formula
NaMn2CdH8
Alex-ID
agm007198489
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
114.23
ų
Cell a
6.3115
Å
Cell b
6.3115
Å
Cell c
6.3115
Å
α angle
44.95
°
β angle
44.95
°
γ angle
44.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn2CdH8
Na
1.00 · 8.3%
Mn
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-47.1960
eV
Raw total energy
-47.1960
eV

Electronic Structure

Indirect band gap
0.0423
eV
Direct band gap
0.0943
eV
DOS at Fermi level
1.5240
Total magnetisation
4.9854
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

MnH2 Na3MnH8 Mn4H3 CdH4

Computed at

2024-01-28 16:25:58.647562

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: agm007198489).

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 agm007198489
data_agm007198489
_cell_length_a     6.31155
_cell_length_b     6.31155
_cell_length_c     6.31155
_cell_angle_alpha  44.95397
_cell_angle_beta   44.95397
_cell_angle_gamma  44.95397
_cell_volume       114.22587
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.31771 0.31771 0.31771 1.00000
  Mn2 Mn 0.68229 0.68229 0.68229 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22157 0.22157 0.22157 1.00000
  H2 H 0.42310 0.90595 0.50475 1.00000
  H3 H 0.77843 0.77843 0.77843 1.00000
  H4 H 0.50475 0.42310 0.90595 1.00000
  H5 H 0.49525 0.57690 0.09405 1.00000
  H6 H 0.90595 0.50475 0.42310 1.00000
  H7 H 0.09405 0.49525 0.57690 1.00000
  H8 H 0.57690 0.09405 0.49525 1.00000
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