Na3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982773 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Na3Tl

MP-ID

mp-982773

Elements

Sites

Density

3.8365

g/cm³

Volume

118.31

Å³

Cell a

4.9092

Cell b

4.9092

Cell c

4.9092

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
18.07	4.9092	100.0	(1,0,0)
25.66	3.4714	87.7	(1,1,0)
31.57	2.8343	85.7	(1,1,1)
36.61	2.4546	43.2	(2,0,0)
41.11	2.1955	51.9	(2,1,0)
45.24	2.0042	39.8	(2,1,1)
52.74	1.7357	30.1	(2,2,0)
56.21	1.6364	26.8	(3,0,0)
59.55	1.5524	18.1	(3,1,0)
62.78	1.4802	35.1	(3,1,1)
65.91	1.4172	10.1	(2,2,2)
68.97	1.3616	11.9	(3,2,0)
71.97	1.3121	21.1	(3,2,1)
77.83	1.2273	4.6	(4,0,0)
80.70	1.1907	15.8	(3,2,2)
83.56	1.1571	11.0	(3,3,0)
86.39	1.1263	14.2	(3,3,1)
89.22	1.0977	13.3	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.08065

eV/atom

Energy/atom

-16.04861

eV/atom

Energy above Hull

0.0228

eV/atom

Uncorrected Energy

-16.0486

eV/atom

Volume/atom

29.58

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

11.861

GPa

G_VRH

4.995

GPa

Young's Modulus E

13.140

GPa

Poisson Ratio ν

0.315

Pugh Ratio K/G

2.375

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.551

Lame λ

8.531

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

0.626

Family

Binary Alloy

Matrix Element

Na · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5510

Homogeneous Poisson ν

0.3150

Debye Temperature

122.9

Sound Velocity

1,277.0

m/s

Homogeneity

0.3150

Related Tasks

Related computation task IDs (5)

aaadonmv aaadwals aaaegtic aaaeovtj aaafbkyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982773

Reference Citation

The crystal structure and related material properties of Na3Tl were obtained from the Materials Project database (MP-ID: mp-982773, 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   4.90922700
_cell_length_b   4.90922700
_cell_length_c   4.90922700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Tl
_chemical_formula_sum   'Na3 Tl1'
_cell_volume   118.31487312
_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  0.49999800  0.49999800  1.0
  Na  Na1  1  0.49999800  0.00000000  0.49999800  1.0
  Na  Na2  1  0.49999800  0.49999800  0.00000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link