YEr5(SnIr)6

高熵材料 HEA

MP-ID: mp-3296068 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YEr5(SnIr)6

MP-ID

mp-3296068

Elements

Sites

Density

12.4197

g/cm³

Volume

373.13

Å³

Cell a

7.4113

Cell b

7.3992

Cell c

7.8525

α Angle

90.00

β Angle

90.00

γ Angle

119.94

Space Group

Amm2

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
11.27	7.8525	2.2	(0,0,1)
13.79	6.4219	1.5	(1,0,0)
13.81	6.4115	1.1	(0,1,0)
13.81	6.4114	1.1	(1,-1,0)
17.84	4.9712	1.2	(1,0,1)
17.86	4.9663	1.4	(0,1,1)
17.86	4.9663	1.3	(1,-1,1)
22.65	3.9263	2.3	(0,0,2)
24.01	3.7057	15.4	(1,1,0)
24.02	3.7056	15.4	(2,-1,0)
24.05	3.6996	10.4	(1,-2,0)
26.61	3.3498	6.0	(1,0,2)
26.62	3.3483	13.2	(0,1,2)
26.62	3.3483	13.2	(1,-1,2)
27.78	3.2110	3.4	(2,0,0)
27.83	3.2058	4.0	(0,2,0)
27.83	3.2057	4.0	(2,-2,0)
33.24	2.6949	78.4	(1,1,2)
33.25	2.6949	78.4	(2,-1,2)
33.27	2.6926	82.0	(1,-2,2)
36.14	2.4856	91.0	(2,0,2)
36.17	2.4832	100.0	(0,2,2)
36.17	2.4831	100.0	(2,-2,2)
37.05	2.4267	18.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.94574

eV/atom

Energy/atom

-37.19985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1999

eV/atom

Volume/atom

20.73

Å³

c/a Ratio

1.0595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0597

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

4.1691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4095

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296068

Reference Citation

The crystal structure and related material properties of YEr5(SnIr)6 were obtained from the Materials Project database (MP-ID: mp-3296068, 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_YEr5(SnIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41127784
_cell_length_b   7.39924169
_cell_length_c   7.85252342
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94477706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YEr5(SnIr)6
_chemical_formula_sum   'Y1 Er5 Sn6 Ir6'
_cell_volume   373.13121297
_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
  Y  Y0  1  0.99988174  0.40708214  0.25000000  1.0
  Er  Er1  1  0.40619957  0.00000230  0.25000000  1.0
  Er  Er2  1  0.59400858  0.59443960  0.75000000  1.0
  Er  Er3  1  0.59389880  0.59373556  0.25000000  1.0
  Er  Er4  1  0.00011041  0.40550417  0.75000000  1.0
  Er  Er5  1  0.40583530  0.00014865  0.75000000  1.0
  Sn  Sn6  1  0.25905009  0.25919194  0.50015755  1.0
  Sn  Sn7  1  0.25905009  0.25919194  0.99984245  1.0
  Sn  Sn8  1  0.74097127  0.00017086  0.99982528  1.0
  Sn  Sn9  1  0.99997871  0.74032800  0.50127017  1.0
  Sn  Sn10  1  0.74097127  0.00017086  0.50017472  1.0
  Sn  Sn11  1  0.99997871  0.74032800  0.99872983  1.0
  Ir  Ir12  1  0.66448873  0.33279811  0.50200567  1.0
  Ir  Ir13  1  0.66448873  0.33279811  0.99799433  1.0
  Ir  Ir14  1  0.33553057  0.66829921  0.99834198  1.0
  Ir  Ir15  1  0.33553057  0.66829921  0.50165802  1.0
  Ir  Ir16  1  0.00002082  0.99978995  0.75000000  1.0
  Ir  Ir17  1  0.00000805  0.99772139  0.25000000  1.0

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