Al3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983584 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Al3Tl

MP-ID

mp-983584

Elements

Sites

Density

5.7393

g/cm³

Volume

82.55

Å³

Cell a

4.3542

Cell b

4.3542

Cell c

4.3542

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 13)

2θ	d (Å)	I	hkl
20.40	4.3542	100.0	(1,0,0)
29.00	3.0789	86.3	(1,1,0)
35.72	2.5139	89.3	(1,1,1)
41.48	2.1771	44.3	(2,0,0)
46.64	1.9473	48.7	(2,1,0)
51.40	1.7776	36.9	(2,1,1)
60.10	1.5395	29.9	(2,2,0)
64.17	1.4514	23.9	(2,2,1)
68.10	1.3769	16.1	(3,1,0)
71.92	1.3129	35.2	(3,1,1)
75.66	1.2570	10.2	(2,2,2)
79.34	1.2077	10.7	(3,2,0)
82.98	1.1637	19.2	(3,2,1)

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Energy Properties

Formation Energy/atom

0.28470

eV/atom

Energy/atom

-18.05920

eV/atom

Energy above Hull

0.2847

eV/atom

Uncorrected Energy

-3.1151

eV/atom

Volume/atom

20.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

49.964

GPa

G_VRH

10.322

GPa

Young's Modulus E

28.971

GPa

Poisson Ratio ν

0.403

Pugh Ratio K/G

4.841

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.001

Lame λ

43.083

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.617

Family

Al-based Alloy

Matrix Element

Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0010

Homogeneous Poisson ν

0.4030

Debye Temperature

164.8

Sound Velocity

1,518.8

m/s

Homogeneity

0.4030

Related Tasks

Related computation task IDs (5)

aaaddsmb aaadnzuc aaadwmdy aaaetibm aaafxfkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983584

Reference Citation

The crystal structure and related material properties of Al3Tl were obtained from the Materials Project database (MP-ID: mp-983584, 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_Al3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35423200
_cell_length_b   4.35423200
_cell_length_c   4.35423200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Tl
_chemical_formula_sum   'Al3 Tl1'
_cell_volume   82.55334886
_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
  Al  Al0  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al2  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0

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