ErTa5TiSn6

High-Entropy Materials HEA

MP-ID: mp-3249072 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

ErTa5TiSn6

MP-ID

mp-3249072

Elements

Sites

Density

11.1269

g/cm³

Volume

273.42

Å³

Cell a

5.7357

Cell b

5.7357

Cell c

9.6026

α Angle

90.00

β Angle

90.00

γ Angle

120.06

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
9.21	9.6026	21.9	(0,0,0,1)
17.85	4.9688	25.9	(1,-1,0,0)
17.87	4.9643	1.2	(0,1,-1,0)
17.87	4.9643	1.2	(1,0,-1,0)
18.48	4.8013	48.3	(0,0,0,2)
20.12	4.4130	8.3	(1,-1,0,1)
20.14	4.4098	7.8	(0,1,-1,1)
20.14	4.4098	7.8	(1,0,-1,1)
25.80	3.4527	15.6	(1,-1,0,2)
27.87	3.2009	15.3	(0,0,0,3)
31.19	2.8679	30.8	(1,-2,1,0)
31.19	2.8679	30.8	(2,-1,-1,0)
31.22	2.8653	11.5	(1,1,-2,0)
32.59	2.7479	2.6	(1,-2,1,1)
32.59	2.7479	2.6	(2,-1,-1,1)
32.61	2.7456	2.4	(1,1,-2,1)
33.30	2.6909	21.4	(1,-1,0,3)
33.31	2.6901	42.9	(1,0,-1,3)
36.16	2.4844	55.3	(2,-2,0,0)
36.19	2.4821	57.4	(0,2,-2,0)
36.19	2.4821	57.4	(2,0,-2,0)
36.49	2.4621	47.9	(1,-2,1,2)
36.49	2.4621	47.9	(2,-1,-1,2)
36.52	2.4604	88.6	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-0.25938

eV/atom

Energy/atom

-33.97472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.9747

eV/atom

Volume/atom

21.03

Å³

c/a Ratio

1.6742

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

4.1620

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2546

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.993

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249072

Reference Citation

The crystal structure and related material properties of ErTa5TiSn6 were obtained from the Materials Project database (MP-ID: mp-3249072, 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_ErTa5TiSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73571871
_cell_length_b   5.73572003
_cell_length_c   9.60258963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05994434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTa5TiSn6
_chemical_formula_sum   'Er1 Ta5 Ti1 Sn6'
_cell_volume   273.42117310
_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
  Er  Er0  1  0.00000000  0.00000000  0.00216394  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.75019661  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.75019661  1.0
  Ta  Ta3  1  0.50000000  0.50000000  0.24991960  1.0
  Ta  Ta4  1  0.50000000  0.00000000  0.24825283  1.0
  Ta  Ta5  1  0.00000000  0.50000000  0.24825283  1.0
  Ti  Ti6  1  0.50000000  0.50000000  0.75059700  1.0
  Sn  Sn7  1  0.66526515  0.33473485  0.99823352  1.0
  Sn  Sn8  1  0.33473485  0.66526515  0.99823352  1.0
  Sn  Sn9  1  0.66530261  0.33469739  0.50034579  1.0
  Sn  Sn10  1  0.33469739  0.66530261  0.50034579  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.68022543  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32303552  1.0

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