SrTl2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30877 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SrTl2

MP-ID

mp-30877

Elements

Sites

Density

8.7076

g/cm³

Volume

189.32

Å³

Cell a

5.1196

Cell b

5.1196

Cell c

8.3406

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
20.03	4.4337	23.9	(1,0,-1,0)
21.31	4.1703	32.3	(0,0,0,2)
22.71	3.9150	21.4	(1,0,-1,1)
22.71	3.9150	10.7	(1,-1,0,1)
29.40	3.0377	100.0	(1,0,-1,2)
35.05	2.5598	78.7	(1,1,-2,0)
35.05	2.5598	39.4	(2,-1,-1,0)
38.21	2.3554	19.8	(0,1,-1,3)
38.21	2.3554	39.5	(1,0,-1,3)
40.70	2.2169	1.4	(0,2,-2,0)
40.70	2.2169	2.8	(2,0,-2,0)
41.39	2.1816	12.1	(1,1,-2,2)
41.39	2.1816	24.1	(2,-1,-1,2)
42.18	2.1425	2.2	(0,2,-2,1)
42.18	2.1425	2.2	(2,0,-2,1)
42.18	2.1425	2.2	(2,-2,0,1)
43.40	2.0851	4.6	(0,0,0,4)
46.39	1.9575	9.6	(0,2,-2,2)
46.39	1.9575	19.2	(2,0,-2,2)
52.82	1.7333	7.9	(0,2,-2,3)
52.82	1.7333	15.8	(2,0,-2,3)
54.78	1.6758	1.8	(2,1,-3,0)
54.78	1.6758	1.2	(3,-1,-2,0)
55.97	1.6430	2.9	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.43185

eV/atom

Energy/atom

-40.93328

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.9333

eV/atom

Volume/atom

31.55

Å³

c/a Ratio

1.6291

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

26.768

GPa

G_VRH

16.996

GPa

Young's Modulus E

42.082

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.575

Vickers Hardness Est.

3.166

GPa

Ductility

Ductile

Anisotropy

0.386

Lame λ

15.437

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Tl · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3860

Homogeneous Poisson ν

0.2380

Debye Temperature

155.6

Sound Velocity

1,548.9

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (5)

aaadmqsl aaadswnu aaaelesw aaaeujbq aaafihyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30877

Reference Citation

The crystal structure and related material properties of SrTl2 were obtained from the Materials Project database (MP-ID: mp-30877, 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…

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Raw CIF Data

# generated using pymatgen
data_SrTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11962490
_cell_length_b   5.11962585
_cell_length_c   8.34055437
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTl2
_chemical_formula_sum   'Sr2 Tl4'
_cell_volume   189.32238670
_cell_formula_units_Z   2
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
  Sr  Sr0  1  -0.00000000  -0.00000000  0.25000000  1.0
  Sr  Sr1  1  -0.00000000  0.00000000  0.75000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.45133740  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.95133740  1.0
  Tl  Tl4  1  0.66666700  0.33333300  0.54866260  1.0
  Tl  Tl5  1  0.33333300  0.66666700  0.04866260  1.0

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