Basic Information
Formula
Na17In12Ga29
MP-ID
mp-640442
Elements
3
Sites
116
Density
4.7172
g/cm³
Volume
2,668.72
ų
Cell a
15.5694
Å
Cell b
15.5694
Å
Cell c
15.5694
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.37 | 7.7847 | 12.6 | (2,1,1) |
| 13.34 | 6.6388 | 35.2 | (2,2,1) |
| 16.10 | 5.5046 | 2.8 | (2,2,0) |
| 17.56 | 5.0514 | 26.0 | (3,2,2) |
| 19.75 | 4.4945 | 17.1 | (3,3,2) |
| 20.96 | 4.2375 | 24.6 | (3,3,3) |
| 22.85 | 3.8924 | 13.9 | (4,2,2) |
| 23.91 | 3.7218 | 31.9 | (4,3,2) |
| 25.59 | 3.4814 | 4.0 | (4,3,1) |
| 28.96 | 3.0832 | 5.7 | (5,3,3) |
| 30.38 | 2.9424 | 3.7 | (5,4,3) |
| 31.20 | 2.8666 | 14.6 | (5,4,4) |
| 32.53 | 2.7523 | 5.5 | (4,4,0) |
| 33.31 | 2.6900 | 52.7 | (5,5,3) |
| 33.56 | 2.6701 | 18.4 | (5,5,4) |
| 34.57 | 2.5949 | 88.0 | (6,3,3) |
| 35.30 | 2.5425 | 32.4 | (6,4,3) |
| 35.54 | 2.5257 | 1.2 | (6,4,4) |
| 36.50 | 2.4617 | 7.0 | (6,4,2) |
| 37.20 | 2.4169 | 16.0 | (6,5,4) |
| 37.43 | 2.4024 | 12.7 | (6,5,3) |
| 38.35 | 2.3472 | 1.5 | (6,5,5) |
| 39.02 | 2.3082 | 14.5 | (6,5,2) |
| 40.13 | 2.2473 | 15.9 | (6,6,4) |
Energy Properties
Formation Energy/atom
-0.12471
eV/atom
Energy/atom
-2.60289
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-2.6029
eV/atom
Volume/atom
23.01
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0624
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.457
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640442
Reference Citation
The crystal structure and related material properties of Na17In12Ga29 were obtained from the Materials Project database (MP-ID: mp-640442, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Na17In12Ga29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.56943490
_cell_length_b 15.56943490
_cell_length_c 15.56943490
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na17In12Ga29
_chemical_formula_sum 'Na34 In24 Ga58'
_cell_volume 2668.72333037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.87109200 0.25932400 0.87109200 1.0
Na Na1 1 0.28329500 0.28329500 0.65011600 1.0
Na Na2 1 0.87109200 0.49849200 0.87109200 1.0
Na Na3 1 0.87109200 0.25932400 0.49849200 1.0
Na Na4 1 0.74067600 0.12890800 0.50150800 1.0
Na Na5 1 0.12890800 0.12890800 0.74067600 1.0
Na Na6 1 0.87109200 0.87109200 0.49849200 1.0
Na Na7 1 0.62500000 0.62500000 0.62500000 1.0
Na Na8 1 0.71670500 0.71670500 0.34988400 1.0
Na Na9 1 0.71670500 0.34988400 0.71670500 1.0
Na Na10 1 0.71670500 0.71670500 0.71670500 1.0
Na Na11 1 0.74067600 0.50150800 0.12890800 1.0
Na Na12 1 0.50150800 0.12890800 0.74067600 1.0
Na Na13 1 0.49849200 0.87109200 0.25932400 1.0
Na Na14 1 0.25932400 0.87109200 0.87109200 1.0
Na Na15 1 0.49849200 0.25932400 0.87109200 1.0
Na Na16 1 0.12890800 0.74067600 0.12890800 1.0
Na Na17 1 0.12890800 0.74067600 0.50150800 1.0
Na Na18 1 0.28329500 0.65011600 0.28329500 1.0
Na Na19 1 0.74067600 0.12890800 0.12890800 1.0
Na Na20 1 0.50150800 0.74067600 0.12890800 1.0
Na Na21 1 0.25932400 0.49849200 0.87109200 1.0
Na Na22 1 0.12890800 0.50150800 0.12890800 1.0
Na Na23 1 0.37500000 0.37500000 0.37500000 1.0
Na Na24 1 0.25932400 0.87109200 0.49849200 1.0
Na Na25 1 0.65011600 0.28329500 0.28329500 1.0
Na Na26 1 0.87109200 0.49849200 0.25932400 1.0
Na Na27 1 0.12890800 0.12890800 0.50150800 1.0
Na Na28 1 0.49849200 0.87109200 0.87109200 1.0
Na Na29 1 0.34988400 0.71670500 0.71670500 1.0
Na Na30 1 0.50150800 0.12890800 0.12890800 1.0
Na Na31 1 0.28329500 0.28329500 0.28329500 1.0
Na Na32 1 0.87109200 0.87109200 0.25932400 1.0
Na Na33 1 0.12890800 0.50150800 0.74067600 1.0
In In34 1 0.92574500 0.72829100 0.11767400 1.0
In In35 1 0.07425500 0.27170900 0.27170900 1.0
In In36 1 0.27170900 0.07425500 0.88232600 1.0
In In37 1 0.72829100 0.92574500 0.72829100 1.0
In In38 1 0.11767400 0.92574500 0.72829100 1.0
In In39 1 0.92574500 0.72829100 0.72829100 1.0
In In40 1 0.72829100 0.11767400 0.72829100 1.0
In In41 1 0.72829100 0.92574500 0.11767400 1.0
In In42 1 0.07425500 0.27170900 0.88232600 1.0
In In43 1 0.27170900 0.88232600 0.27170900 1.0
In In44 1 0.88232600 0.27170900 0.07425500 1.0
In In45 1 0.11767400 0.72829100 0.92574500 1.0
In In46 1 0.72829100 0.72829100 0.92574500 1.0
In In47 1 0.72829100 0.72829100 0.11767400 1.0
In In48 1 0.72829100 0.11767400 0.92574500 1.0
In In49 1 0.07425500 0.88232600 0.27170900 1.0
In In50 1 0.88232600 0.07425500 0.27170900 1.0
In In51 1 0.27170900 0.07425500 0.27170900 1.0
In In52 1 0.27170900 0.27170900 0.88232600 1.0
In In53 1 0.92574500 0.11767400 0.72829100 1.0
In In54 1 0.11767400 0.72829100 0.72829100 1.0
In In55 1 0.27170900 0.27170900 0.07425500 1.0
In In56 1 0.27170900 0.88232600 0.07425500 1.0
In In57 1 0.88232600 0.27170900 0.27170900 1.0
Ga Ga58 1 0.96255600 0.31769800 0.60987300 1.0
Ga Ga59 1 0.50617300 0.15866800 0.50617300 1.0
Ga Ga60 1 0.96017800 0.61946500 0.96017800 1.0
Ga Ga61 1 0.39012700 0.03744400 0.39012700 1.0
Ga Ga62 1 0.15866800 0.50617300 0.50617300 1.0
Ga Ga63 1 0.60987300 0.31769800 0.60987300 1.0
Ga Ga64 1 0.68230200 0.39012700 0.39012700 1.0
Ga Ga65 1 0.03982200 0.03982200 0.38053500 1.0
Ga Ga66 1 0.50617300 0.32898600 0.15866800 1.0
Ga Ga67 1 0.32898600 0.15866800 0.50617300 1.0
Ga Ga68 1 0.60987300 0.96255600 0.31769800 1.0
Ga Ga69 1 0.67101400 0.49382700 0.49382700 1.0
Ga Ga70 1 0.50617300 0.50617300 0.15866800 1.0
Ga Ga71 1 0.61946500 0.96017800 0.96017800 1.0
Ga Ga72 1 0.84133200 0.49382700 0.67101400 1.0
Ga Ga73 1 0.15866800 0.32898600 0.50617300 1.0
Ga Ga74 1 0.60987300 0.60987300 0.96255600 1.0
Ga Ga75 1 0.39012700 0.39012700 0.03744400 1.0
Ga Ga76 1 0.03982200 0.03982200 0.03982200 1.0
Ga Ga77 1 0.49382700 0.84133200 0.67101400 1.0
Ga Ga78 1 0.67101400 0.84133200 0.49382700 1.0
Ga Ga79 1 0.49382700 0.84133200 0.49382700 1.0
Ga Ga80 1 0.32898600 0.50617300 0.50617300 1.0
Ga Ga81 1 0.03744400 0.39012700 0.68230200 1.0
Ga Ga82 1 0.49382700 0.49382700 0.84133200 1.0
Ga Ga83 1 0.12500000 0.12500000 0.12500000 1.0
Ga Ga84 1 0.31769800 0.60987300 0.60987300 1.0
Ga Ga85 1 0.96017800 0.96017800 0.61946500 1.0
Ga Ga86 1 0.39012700 0.68230200 0.39012700 1.0
Ga Ga87 1 0.38053500 0.03982200 0.03982200 1.0
Ga Ga88 1 0.31769800 0.60987300 0.96255600 1.0
Ga Ga89 1 0.50617300 0.32898600 0.50617300 1.0
Ga Ga90 1 0.15866800 0.50617300 0.32898600 1.0
Ga Ga91 1 0.32898600 0.50617300 0.15866800 1.0
Ga Ga92 1 0.03982200 0.38053500 0.03982200 1.0
Ga Ga93 1 0.68230200 0.03744400 0.39012700 1.0
Ga Ga94 1 0.84133200 0.49382700 0.49382700 1.0
Ga Ga95 1 0.96017800 0.96017800 0.96017800 1.0
Ga Ga96 1 0.39012700 0.68230200 0.03744400 1.0
Ga Ga97 1 0.03744400 0.39012700 0.39012700 1.0
Ga Ga98 1 0.67101400 0.49382700 0.84133200 1.0
Ga Ga99 1 0.60987300 0.31769800 0.96255600 1.0
Ga Ga100 1 0.96255600 0.60987300 0.31769800 1.0
Ga Ga101 1 0.68230200 0.39012700 0.03744400 1.0
Ga Ga102 1 0.31769800 0.96255600 0.60987300 1.0
Ga Ga103 1 0.39012700 0.03744400 0.68230200 1.0
Ga Ga104 1 0.49382700 0.67101400 0.84133200 1.0
Ga Ga105 1 0.84133200 0.67101400 0.49382700 1.0
Ga Ga106 1 0.50617300 0.15866800 0.32898600 1.0
Ga Ga107 1 0.60987300 0.96255600 0.60987300 1.0
Ga Ga108 1 0.60987300 0.60987300 0.31769800 1.0
Ga Ga109 1 0.49382700 0.67101400 0.49382700 1.0
Ga Ga110 1 0.87500000 0.87500000 0.87500000 1.0
Ga Ga111 1 0.49382700 0.49382700 0.67101400 1.0
Ga Ga112 1 0.50617300 0.50617300 0.32898600 1.0
Ga Ga113 1 0.39012700 0.39012700 0.68230200 1.0
Ga Ga114 1 0.96255600 0.60987300 0.60987300 1.0
Ga Ga115 1 0.03744400 0.68230200 0.39012700 1.0
