Na2In
Traditional Materials TRAMP-ID: mp-31430 · Space group: C222_1 (#20)
Basic Information
Formula
Na2In
MP-ID
mp-31430
Elements
2
Sites
24
Density
3.0488
g/cm³
Volume
700.64
ų
Cell a
8.1510
Å
Cell b
8.1510
Å
Cell c
11.6045
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
114.67
°
Space Group
C222_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.95 | 7.4073 | 47.1 | (1,0,0) |
| 14.19 | 6.2437 | 100.0 | (1,0,1) |
| 15.00 | 5.9064 | 52.5 | (1,-1,1) |
| 15.27 | 5.8023 | 22.7 | (0,0,2) |
| 19.43 | 4.5677 | 9.1 | (1,0,2) |
| 20.04 | 4.4306 | 20.1 | (1,-1,2) |
| 21.60 | 4.1138 | 1.2 | (1,1,1) |
| 21.90 | 4.0587 | 1.1 | (2,-1,0) |
| 21.90 | 4.0587 | 1.1 | (1,-2,0) |
| 23.22 | 3.8312 | 2.0 | (2,-1,1) |
| 24.03 | 3.7036 | 29.1 | (2,0,0) |
| 25.24 | 3.5283 | 6.9 | (2,0,1) |
| 25.41 | 3.5057 | 6.1 | (1,1,2) |
| 25.97 | 3.4308 | 4.1 | (2,-2,0) |
| 25.99 | 3.4288 | 9.5 | (1,0,3) |
| 26.81 | 3.3258 | 2.1 | (2,-1,2) |
| 27.10 | 3.2901 | 4.1 | (2,-2,1) |
| 28.59 | 3.1219 | 2.0 | (2,0,2) |
| 28.59 | 3.1219 | 2.0 | (0,2,2) |
| 30.26 | 2.9532 | 2.8 | (2,-2,2) |
| 31.18 | 2.8683 | 15.0 | (2,1,0) |
| 31.96 | 2.8002 | 46.2 | (2,-1,3) |
| 32.15 | 2.7845 | 10.0 | (2,1,1) |
| 33.11 | 2.7055 | 2.7 | (3,-1,0) |
Energy Properties
Formation Energy/atom
-0.17583
eV/atom
Energy/atom
-10.07815
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0781
eV/atom
Volume/atom
29.19
ų
c/a Ratio
1.4237
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Na · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31430
Reference Citation
The crystal structure and related material properties of Na2In were obtained from the Materials Project database (MP-ID: mp-31430, 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_Na2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15097133
_cell_length_b 8.15097091
_cell_length_c 11.60454069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.66587737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2In
_chemical_formula_sum 'Na16 In8'
_cell_volume 700.63910835
_cell_formula_units_Z 8
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 0.06602365 0.93397635 -0.00000000 1.0
Na Na1 1 0.93397635 0.06602365 0.50000000 1.0
Na Na2 1 0.59035682 0.59035682 0.25000000 1.0
Na Na3 1 0.40964318 0.40964318 0.75000000 1.0
Na Na4 1 0.49805210 0.89630088 0.42000317 1.0
Na Na5 1 0.50194790 0.10369912 0.92000317 1.0
Na Na6 1 0.89630088 0.49805210 0.07999683 1.0
Na Na7 1 0.10369912 0.50194790 0.57999683 1.0
Na Na8 1 0.39721790 0.15241640 0.20716430 1.0
Na Na9 1 0.60278210 0.84758360 0.70716430 1.0
Na Na10 1 0.15241640 0.39721790 0.29283570 1.0
Na Na11 1 0.84758360 0.60278210 0.79283570 1.0
Na Na12 1 0.77478601 0.04976221 0.16713665 1.0
Na Na13 1 0.22521399 0.95023779 0.66713665 1.0
Na Na14 1 0.04976221 0.77478601 0.33286335 1.0
Na Na15 1 0.95023779 0.22521399 0.83286335 1.0
In In16 1 0.33048320 0.75608135 0.12792244 1.0
In In17 1 0.66951680 0.24391865 0.62792244 1.0
In In18 1 0.75608135 0.33048320 0.37207756 1.0
In In19 1 0.24391865 0.66951680 0.87207756 1.0
In In20 1 0.72738368 0.62238332 0.52548746 1.0
In In21 1 0.27261632 0.37761668 0.02548746 1.0
In In22 1 0.62238332 0.72738368 0.97451254 1.0
In In23 1 0.37761668 0.27261632 0.47451254 1.0
