Yb7Y(TmIr2)2

High-Entropy Materials HEA

MP-ID: mp-3294494 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb7Y(TmIr2)2

MP-ID

mp-3294494

Elements

Sites

Density

11.1649

g/cm³

Volume

357.98

Å³

Cell a

6.4277

Cell b

7.2474

Cell c

8.4156

α Angle

96.91

β Angle

112.90

γ Angle

90.19

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.52	7.6846	26.5	(0,0,1)
12.32	7.1839	3.3	(0,1,0)
14.90	5.9473	13.7	(1,0,-1)
14.98	5.9123	16.3	(1,0,0)
15.73	5.6320	1.3	(0,1,-1)
18.91	4.6930	5.2	(1,-1,0)
18.92	4.6909	4.3	(1,1,-1)
19.82	4.4787	59.0	(1,-1,-1)
19.97	4.4471	85.9	(1,1,0)
22.10	4.0225	3.5	(1,0,-2)
23.15	3.8423	6.8	(0,0,2)
24.24	3.6713	10.0	(1,1,-2)
24.35	3.6558	6.8	(1,-1,1)
24.79	3.5911	1.4	(0,1,-2)
25.96	3.4325	8.0	(0,2,-1)
26.68	3.3417	1.2	(1,1,1)
27.74	3.2161	1.3	(0,1,2)
28.36	3.1473	32.2	(1,-2,0)
28.42	3.1408	46.1	(1,2,-1)
28.79	3.1007	13.9	(0,2,1)
29.65	3.0125	9.9	(1,-2,-1)
29.80	2.9978	10.3	(1,2,0)
30.05	2.9737	1.4	(2,0,-2)
30.23	2.9562	7.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.77987

eV/atom

Energy/atom

-40.47263

eV/atom

Energy above Hull

0.0038

eV/atom

Uncorrected Energy

-40.4726

eV/atom

Volume/atom

25.57

Å³

c/a Ratio

1.3093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

3.6018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4811

smaller = more stable mixing

VEC

11.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294494

Reference Citation

The crystal structure and related material properties of Yb7Y(TmIr2)2 were obtained from the Materials Project database (MP-ID: mp-3294494, 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_Yb7Y(TmIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42765682
_cell_length_b   7.24738971
_cell_length_c   8.41556802
_cell_angle_alpha   96.91395294
_cell_angle_beta   112.89611078
_cell_angle_gamma   90.18737309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Y(TmIr2)2
_chemical_formula_sum   'Yb7 Y1 Tm2 Ir4'
_cell_volume   357.97666218
_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
  Yb  Yb0  1  0.79560084  0.57548319  0.82304377  1.0
  Yb  Yb1  1  0.02854335  0.08092014  0.82228023  1.0
  Yb  Yb2  1  0.19294295  0.41763510  0.17028697  1.0
  Yb  Yb3  1  0.63779094  0.81860033  0.43414512  1.0
  Yb  Yb4  1  0.20431330  0.68210183  0.56532343  1.0
  Yb  Yb5  1  0.36564768  0.17884259  0.56648520  1.0
  Yb  Yb6  1  0.80251019  0.31821084  0.43526386  1.0
  Y  Y7  1  0.97105574  0.91798433  0.16515815  1.0
  Tm  Tm8  1  0.42920461  0.74867112  0.99965485  1.0
  Tm  Tm9  1  0.56174306  0.25288934  0.00114675  1.0
  Ir  Ir10  1  0.81482540  0.58136935  0.21350405  1.0
  Ir  Ir11  1  0.61475914  0.92826366  0.80354794  1.0
  Ir  Ir12  1  0.18659940  0.42539335  0.78601376  1.0
  Ir  Ir13  1  0.39446339  0.07363585  0.21414392  1.0

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