ErNb6SnSe12

High-Entropy Materials HEA

MP-ID: mp-3296451 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

ErNb6SnSe12

MP-ID

mp-3296451

Elements

Sites

Density

6.3503

g/cm³

Volume

468.31

Å³

Cell a

6.0917

Cell b

6.0917

Cell c

14.5723

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
6.07	14.5723	7.9	(0,0,0,1)
12.15	7.2862	30.3	(0,0,0,2)
16.81	5.2756	16.8	(1,0,-1,0)
20.79	4.2731	7.8	(1,-1,0,2)
20.79	4.2731	15.6	(1,0,-1,2)
29.32	3.0459	6.0	(2,-1,-1,0)
29.32	3.0458	3.0	(1,1,-2,0)
29.80	2.9978	10.5	(1,0,-1,4)
29.97	2.9814	30.2	(2,-1,-1,1)
29.97	2.9814	15.1	(1,1,-2,1)
31.84	2.8102	3.2	(2,-1,-1,2)
31.84	2.8102	1.6	(1,1,-2,2)
33.99	2.6378	1.4	(2,-2,0,0)
33.99	2.6378	2.8	(2,0,-2,0)
34.77	2.5805	10.6	(2,-1,-1,3)
34.77	2.5805	5.3	(1,1,-2,3)
36.22	2.4803	3.7	(2,0,-2,2)
36.22	2.4803	1.9	(0,2,-2,2)
38.53	2.3367	100.0	(2,-1,-1,4)
40.91	2.2062	2.7	(1,0,-1,6)
40.91	2.2062	1.3	(0,1,-1,6)
42.30	2.1365	2.0	(2,0,-2,4)
42.95	2.1058	17.2	(2,-1,-1,5)
42.95	2.1058	8.6	(1,1,-2,5)

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Energy Properties

Formation Energy/atom

-1.11358

eV/atom

Energy/atom

-20.05432

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0543

eV/atom

Volume/atom

23.42

Å³

c/a Ratio

2.3922

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

9.2090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.162%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4791

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296451

Reference Citation

The crystal structure and related material properties of ErNb6SnSe12 were obtained from the Materials Project database (MP-ID: mp-3296451, 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_ErNb6SnSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09169112
_cell_length_b   6.09169056
_cell_length_c   14.57232586
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNb6SnSe12
_chemical_formula_sum   'Er1 Nb6 Sn1 Se12'
_cell_volume   468.31183161
_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  0.50000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.25724801  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.74275199  1.0
  Nb  Nb3  1  0.66666700  0.33333300  0.25724801  1.0
  Nb  Nb4  1  0.33333300  0.66666700  0.74275199  1.0
  Nb  Nb5  1  0.00000000  0.00000000  0.25801838  1.0
  Nb  Nb6  1  0.00000000  0.00000000  0.74198162  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se8  1  0.33626067  1.00000000  0.14380879  1.0
  Se  Se9  1  1.00000000  0.33626067  0.14380879  1.0
  Se  Se10  1  0.66373933  0.66373933  0.14380879  1.0
  Se  Se11  1  0.33945969  0.33945969  0.62812520  1.0
  Se  Se12  1  0.66054031  0.66054031  0.37187480  1.0
  Se  Se13  1  0.66054031  0.00000000  0.62812520  1.0
  Se  Se14  1  0.00000000  0.66054031  0.62812520  1.0
  Se  Se15  1  0.00000000  0.66373933  0.85619121  1.0
  Se  Se16  1  0.33626067  0.33626067  0.85619121  1.0
  Se  Se17  1  1.00000000  0.33945969  0.37187480  1.0
  Se  Se18  1  0.33945969  1.00000000  0.37187480  1.0
  Se  Se19  1  0.66373933  0.00000000  0.85619121  1.0

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