Yb4MgIr7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294822 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Yb4MgIr7

MP-ID

mp-3294822

Elements

Sites

Density

16.2224

g/cm³

Volume

211.07

Å³

Cell a

5.3577

Cell b

5.3577

Cell c

8.4905

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

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
10.42	8.4905	15.9	(0,0,0,1)
20.93	4.2453	19.9	(0,0,0,2)
21.83	4.0716	15.5	(1,0,-1,1)
28.50	3.1321	5.0	(1,0,-1,2)
33.45	2.6788	21.0	(2,-1,-1,0)
35.13	2.5547	2.4	(2,-1,-1,1)
35.13	2.5547	1.2	(1,-2,1,1)
37.21	2.4162	100.0	(1,0,-1,3)
38.82	2.3200	8.1	(2,0,-2,0)
38.82	2.3200	16.3	(2,-2,0,0)
39.79	2.2655	65.0	(2,-1,-1,2)
39.79	2.2655	32.5	(1,-2,1,2)
40.30	2.2379	47.6	(2,0,-2,1)
40.30	2.2379	95.1	(2,-2,0,1)
42.59	2.1226	18.5	(0,0,0,4)
44.50	2.0358	7.5	(2,0,-2,2)
44.50	2.0358	15.1	(2,-2,0,2)
46.69	1.9455	4.6	(2,-1,-1,3)
47.08	1.9302	11.5	(1,0,-1,4)
50.89	1.7942	9.1	(2,0,-2,3)
53.34	1.7175	1.2	(3,-1,-2,1)
53.34	1.7175	1.2	(2,-3,1,1)
54.00	1.6981	1.2	(0,0,0,5)
55.21	1.6637	2.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.89316

eV/atom

Energy/atom

-43.96002

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-43.9600

eV/atom

Volume/atom

17.59

Å³

c/a Ratio

1.5847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0556

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

1.6282

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.030%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5244

smaller = more stable mixing

VEC

10.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.506

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.583

Related Tasks

Related computation task IDs (1)

aaahflzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294822

Reference Citation

The crystal structure and related material properties of Yb4MgIr7 were obtained from the Materials Project database (MP-ID: mp-3294822, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Yb4MgIr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35768874
_cell_length_b   5.35768773
_cell_length_c   8.49049276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999418
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4MgIr7
_chemical_formula_sum   'Yb4 Mg1 Ir7'
_cell_volume   211.06607315
_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  0.33333300  0.66666700  0.43454326  1.0
  Yb  Yb1  1  0.66666700  0.33333300  0.56545674  1.0
  Yb  Yb2  1  0.66666700  0.33333300  0.92173710  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.07826290  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir6  1  0.82773583  0.17226417  0.25445624  1.0
  Ir  Ir7  1  0.82773583  0.65546966  0.25445624  1.0
  Ir  Ir8  1  0.34453034  0.17226417  0.25445624  1.0
  Ir  Ir9  1  0.17226417  0.82773583  0.74554376  1.0
  Ir  Ir10  1  0.17226417  0.34453034  0.74554376  1.0
  Ir  Ir11  1  0.65546966  0.82773583  0.74554376  1.0

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