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NaMn(GeI4)2

Alexandria ALEX

Alex-ID: agm004898544 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaMn(GeI4)2
Alex-ID
agm004898544
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
461.17
ų
Cell a
7.4683
Å
Cell b
6.9997
Å
Cell c
8.8481
Å
α angle
89.78
°
β angle
90.33
°
γ angle
85.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn(GeI4)2
Na
1.00 · 8.3%
Mn
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-37.0483
eV
Raw total energy
-37.0483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
3.0059
Total magnetisation
3.9478
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Mn(GeI3)2 Mn2GeI6 GeI4 NaI

Computed at

2023-01-01 22:23:14.938210

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: agm004898544).

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 agm004898544
data_agm004898544
_cell_length_a     7.46835
_cell_length_b     6.99971
_cell_length_c     8.84809
_cell_angle_alpha  89.78074
_cell_angle_beta   90.33188
_cell_angle_gamma  85.60856
_cell_volume       461.17496
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.53488 0.53987 0.76430 1.00000
  Ge2 Ge 0.46512 0.46013 0.23570 1.00000
  I1 I 0.14978 0.76634 0.22157 1.00000
  I2 I 0.67745 0.75253 0.99359 1.00000
  I3 I 0.83336 0.21876 0.21642 1.00000
  I4 I 0.85022 0.23366 0.77843 1.00000
  I5 I 0.32255 0.24747 0.00641 1.00000
  I6 I 0.16664 0.78124 0.78358 1.00000
  I7 I 0.66932 0.71244 0.51253 1.00000
  I8 I 0.33068 0.28756 0.48747 1.00000
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