La7(YbIr3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296637 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

La7(YbIr3)2

MP-ID

mp-3296637

Elements

Sites

Density

10.5916

g/cm³

Volume

387.51

Å³

Cell a

7.7018

Cell b

7.7018

Cell c

7.7018

α Angle

69.57

β Angle

69.57

γ Angle

69.57

Space Group

Point Group

Crystal System

Trigonal

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
12.70	6.9714	59.9	(1,0,0)
15.29	5.7947	4.6	(1,1,1)
20.21	4.3937	28.0	(1,0,-1)
25.44	3.5011	15.9	(2,1,0)
28.22	3.1624	24.4	(2,2,1)
30.86	2.8973	50.4	(2,2,2)
31.24	2.8629	11.2	(2,2,0)
31.53	2.8378	16.8	(2,0,-1)
31.53	2.8378	33.5	(2,-1,0)
32.80	2.7307	92.7	(2,1,-1)
34.96	2.5667	17.0	(3,1,1)
35.38	2.5367	100.0	(2,-1,-1)
35.38	2.5367	50.0	(1,-2,1)
37.17	2.4188	49.2	(3,2,1)
37.17	2.4188	98.3	(3,1,2)
37.50	2.3986	21.4	(3,1,0)
37.50	2.3986	42.8	(3,0,1)
38.75	2.3238	2.2	(3,0,0)
38.75	2.3238	1.1	(2,-1,2)
40.71	2.2163	18.2	(3,2,0)
43.18	2.0953	26.5	(2,1,-2)
43.52	2.0797	5.0	(3,3,1)
44.08	2.0542	5.6	(3,1,-1)
44.08	2.0542	2.8	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.81048

eV/atom

Energy/atom

-40.50570

eV/atom

Energy above Hull

0.0399

eV/atom

Uncorrected Energy

-40.5057

eV/atom

Volume/atom

25.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2395

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.467

Element Family

Lanthanide

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9908

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2378

J/mol·K

Ω Parameter

0.4944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.293%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5389

smaller = more stable mixing

VEC

6.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.966

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9019

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

La-rich Multi-Component

Matrix Element

La · 0.467

Related Tasks

Related computation task IDs (1)

aaahfort

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296637

Reference Citation

The crystal structure and related material properties of La7(YbIr3)2 were obtained from the Materials Project database (MP-ID: mp-3296637, 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_La7(YbIr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70182865
_cell_length_b   7.70182817
_cell_length_c   7.70182891
_cell_angle_alpha   69.56717047
_cell_angle_beta   69.56717762
_cell_angle_gamma   69.56716785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7(YbIr3)2
_chemical_formula_sum   'La7 Yb2 Ir6'
_cell_volume   387.51322252
_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
  La  La0  1  0.19148280  0.19148280  0.19148280  1.0
  La  La1  1  0.14015304  0.39869448  0.67939655  1.0
  La  La2  1  0.67939655  0.14015304  0.39869448  1.0
  La  La3  1  0.39869448  0.67939655  0.14015304  1.0
  La  La4  1  0.85344668  0.61089531  0.31998144  1.0
  La  La5  1  0.31998144  0.85344668  0.61089531  1.0
  La  La6  1  0.61089531  0.31998144  0.85344668  1.0
  Yb  Yb7  1  0.99728255  0.99728255  0.99728255  1.0
  Yb  Yb8  1  0.80790079  0.80790079  0.80790079  1.0
  Ir  Ir9  1  0.95246088  0.17935990  0.58258830  1.0
  Ir  Ir10  1  0.58258830  0.95246088  0.17935990  1.0
  Ir  Ir11  1  0.17935990  0.58258830  0.95246088  1.0
  Ir  Ir12  1  0.04961064  0.82215911  0.41458753  1.0
  Ir  Ir13  1  0.41458753  0.04961064  0.82215911  1.0
  Ir  Ir14  1  0.82215911  0.41458753  0.04961064  1.0

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