Na3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982873 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na3Tl

MP-ID

mp-982873

Elements

Sites

Density

3.8389

g/cm³

Volume

118.24

Å³

Cell a

5.5093

Cell b

5.5093

Cell c

5.5093

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
19.74	4.4983	91.6	(1,1,1)
22.83	3.8957	48.9	(1,1,0)
32.50	2.7546	100.0	(2,1,1)
38.32	2.3492	52.8	(2,2,1)
40.09	2.2492	15.6	(2,2,2)
46.63	1.9478	18.3	(2,2,0)
51.10	1.7875	23.7	(3,2,2)
52.53	1.7422	21.9	(3,2,1)
57.99	1.5904	37.8	(3,3,2)
61.88	1.4994	18.1	(3,3,3)
68.07	1.3773	11.5	(4,2,2)
71.66	1.3170	17.9	(4,3,2)
72.84	1.2986	10.7	(4,3,3)
77.48	1.2319	15.7	(4,3,1)
80.91	1.1882	6.6	(4,4,3)
82.04	1.1746	6.4	(4,4,2)
86.55	1.1246	4.0	(4,4,4)
89.92	1.0910	10.8	(5,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.08540

eV/atom

Energy/atom

-16.05336

eV/atom

Energy above Hull

0.0180

eV/atom

Uncorrected Energy

-16.0534

eV/atom

Volume/atom

29.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

11.581

GPa

G_VRH

3.209

GPa

Young's Modulus E

8.813

GPa

Poisson Ratio ν

0.373

Pugh Ratio K/G

3.609

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

42.809

Lame λ

9.442

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

Score

0.629

Family

Binary Alloy

Matrix Element

Na · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

42.8090

Homogeneous Poisson ν

0.3730

Debye Temperature

99.3

Sound Velocity

1,031.2

m/s

Homogeneity

0.3730

Related Tasks

Related computation task IDs (5)

aaadoksi aaadwcmy aaaehkgx aaaeoyun aaafbmlm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982873

Reference Citation

The crystal structure and related material properties of Na3Tl were obtained from the Materials Project database (MP-ID: mp-982873, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50928814
_cell_length_b   5.50928814
_cell_length_c   5.50928814
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Tl
_chemical_formula_sum   'Na3 Tl1'
_cell_volume   118.24191691
_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  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.50000000  0.50000000  0.50000000  1.0
  Na  Na2  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link