TbEr6Sn23Ir6

高熵材料 HEA

MP-ID: mp-3295556 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TbEr6Sn23Ir6

MP-ID

mp-3295556

Elements

Sites

Density

10.0980

g/cm³

Volume

829.79

Å³

Cell a

9.7991

Cell b

9.7991

Cell c

9.9785

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

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
8.86	9.9785	3.2	(0,0,0,1)
13.70	6.4646	13.0	(1,0,-1,1)
17.78	4.9892	12.9	(0,0,0,2)
18.11	4.8996	5.9	(2,-1,-1,0)
20.65	4.3010	1.3	(1,0,-1,2)
22.77	3.9048	23.1	(2,0,-2,1)
25.48	3.4958	6.9	(2,-1,-1,2)
27.60	3.2323	18.3	(2,0,-2,2)
29.25	3.0536	8.9	(3,-1,-2,1)
32.54	2.7519	14.6	(2,-1,-1,3)
32.91	2.7215	100.0	(3,0,-3,1)
33.21	2.6981	53.3	(3,-1,-2,2)
34.26	2.6177	72.1	(2,0,-2,3)
36.00	2.4946	13.3	(0,0,0,4)
36.51	2.4608	55.9	(3,0,-3,2)
36.68	2.4498	64.3	(4,-2,-2,0)
37.58	2.3934	18.9	(1,0,-1,4)
37.58	2.3934	9.5	(0,1,-1,4)
38.24	2.3537	3.7	(4,-1,-3,0)
39.01	2.3089	17.5	(3,-1,-2,3)
39.33	2.2908	8.0	(4,-1,-3,1)
40.58	2.2231	1.9	(2,-1,-1,4)
40.58	2.2231	3.8	(1,1,-2,4)
41.05	2.1990	50.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.56790

eV/atom

Energy/atom

-31.62616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6262

eV/atom

Volume/atom

23.05

Å³

c/a Ratio

1.0183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.639

Element Family

PostTransition-Noble

Solute Fraction

0.361

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9830

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1729

J/mol·K

Ω Parameter

4.5291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3252

smaller = more stable mixing

VEC

6.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.030

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnce

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295556

Reference Citation

The crystal structure and related material properties of TbEr6Sn23Ir6 were obtained from the Materials Project database (MP-ID: mp-3295556, 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_TbEr6Sn23Ir6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79914065
_cell_length_b   9.79914029
_cell_length_c   9.97844906
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000122
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbEr6Sn23Ir6
_chemical_formula_sum   'Tb1 Er6 Sn23 Ir6'
_cell_volume   829.79275334
_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
  Tb  Tb0  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.48186562  0.51813438  0.30791870  1.0
  Er  Er2  1  0.51813438  0.48186562  0.69208130  1.0
  Er  Er3  1  0.48186562  0.96373224  0.30791870  1.0
  Er  Er4  1  0.51813438  0.03626776  0.69208130  1.0
  Er  Er5  1  0.03626776  0.51813438  0.30791870  1.0
  Er  Er6  1  0.96373224  0.48186562  0.69208130  1.0
  Sn  Sn7  1  0.11857746  0.88142254  0.28547156  1.0
  Sn  Sn8  1  0.88142254  0.11857746  0.71452844  1.0
  Sn  Sn9  1  0.11857746  0.23715292  0.28547156  1.0
  Sn  Sn10  1  0.88142254  0.76284708  0.71452844  1.0
  Sn  Sn11  1  0.76284708  0.88142254  0.28547156  1.0
  Sn  Sn12  1  0.23715292  0.11857746  0.71452844  1.0
  Sn  Sn13  1  0.77778963  0.22221037  0.45838942  1.0
  Sn  Sn14  1  0.22221037  0.77778963  0.54161058  1.0
  Sn  Sn15  1  0.77778963  0.55557826  0.45838942  1.0
  Sn  Sn16  1  0.22221037  0.44442174  0.54161058  1.0
  Sn  Sn17  1  0.44442174  0.22221037  0.45838942  1.0
  Sn  Sn18  1  0.55557826  0.77778963  0.54161058  1.0
  Sn  Sn19  1  0.35328440  0.00000000  0.00000000  1.0
  Sn  Sn20  1  0.64671560  0.00000000  0.00000000  1.0
  Sn  Sn21  1  0.00000000  0.35328440  0.00000000  1.0
  Sn  Sn22  1  1.00000000  0.64671560  0.00000000  1.0
  Sn  Sn23  1  0.64671560  0.64671560  0.00000000  1.0
  Sn  Sn24  1  0.35328440  0.35328440  0.00000000  1.0
  Sn  Sn25  1  0.33333300  0.66666700  0.12417909  1.0
  Sn  Sn26  1  0.66666700  0.33333300  0.87582091  1.0
  Sn  Sn27  1  0.33333300  0.66666700  0.83022692  1.0
  Sn  Sn28  1  0.66666700  0.33333300  0.16977308  1.0
  Sn  Sn29  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir30  1  0.83045469  0.16954531  0.19965831  1.0
  Ir  Ir31  1  0.16954531  0.83045469  0.80034169  1.0
  Ir  Ir32  1  0.83045469  0.66091138  0.19965831  1.0
  Ir  Ir33  1  0.16954531  0.33908862  0.80034169  1.0
  Ir  Ir34  1  0.33908862  0.16954531  0.19965831  1.0
  Ir  Ir35  1  0.66091138  0.83045469  0.80034169  1.0

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