Navigation

HEAS Data Platform · Materials Science Database

Na3In

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864758 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3In
MP-ID
mp-864758
Elements
2
Sites
4
Density
2.6273
g/cm³
Volume
116.16
ų
Cell a
6.0004
Å
Cell b
6.0004
Å
Cell c
6.0004
Å
α Angle
132.23
°
β Angle
132.23
°
γ Angle
69.87
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.03 4.9191 23.3 (1,1,-1)
20.38 4.3569 70.3 (1,0,0)
25.93 3.4361 19.6 (0,0,1)
31.77 2.8169 100.0 (1,1,0)
32.95 2.7183 21.2 (2,1,-1)
36.53 2.4596 17.0 (2,2,-2)
37.00 2.4297 32.8 (1,-1,1)
41.45 2.1785 11.2 (2,0,0)
42.61 2.1220 20.7 (1,0,1)
45.34 2.0000 8.6 (2,2,-1)
50.01 1.8238 6.4 (3,2,-2)
50.37 1.8115 12.6 (2,1,0)
52.97 1.7285 22.2 (3,1,-1)
53.32 1.7181 10.9 (0,0,2)
56.09 1.6397 1.1 (3,3,-3)
56.76 1.6220 4.4 (1,1,1)
57.68 1.5983 4.2 (2,-1,1)
60.22 1.5367 3.7 (1,-1,2)
62.79 1.4799 12.8 (3,3,-2)
63.42 1.4668 24.8 (2,0,1)
63.81 1.4586 6.1 (3,2,-1)
64.12 1.4523 3.0 (3,0,0)
66.37 1.4085 10.7 (2,2,0)
69.11 1.3592 2.4 (4,2,-2)
Get direct link

Energy Properties

Formation Energy/atom
-0.09151
eV/atom
Energy/atom
-8.40929
eV/atom
Energy above Hull
0.0404
eV/atom
Uncorrected Energy
-8.4093
eV/atom
Volume/atom
29.04
ų
c/a Ratio
1.0000

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

KVRH
13.554
GPa
GVRH
5.917
GPa
Young's Modulus E
15.496
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.291
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.183
Lame λ
9.609
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.694
Family
Binary Alloy
Matrix Element
Na · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1830
Homogeneous Poisson ν
0.3090
Debye Temperature
162.5
K
Sound Velocity
1,678.3
m/s
Homogeneity
0.3090

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864758
Reference Citation

The crystal structure and related material properties of Na3In were obtained from the Materials Project database (MP-ID: mp-864758, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00039940
_cell_length_b   6.00039940
_cell_length_c   6.00039940
_cell_angle_alpha   132.22738979
_cell_angle_beta   132.22738979
_cell_angle_gamma   69.87012567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3In
_chemical_formula_sum   'Na3 In1'
_cell_volume   116.15936285
_cell_formula_units_Z   1
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  0.74999800  0.25000000  0.49999800  1.0
  Na  Na1  1  0.25000000  0.74999800  0.49999800  1.0
  Na  Na2  1  0.50000000  0.50000000  0.00000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
Get direct link