La11Tb(Yb2Ir3)4

High-Entropy Materials HEA

MP-ID: mp-3292362 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La11Tb(Yb2Ir3)4

MP-ID

mp-3292362

Elements

Sites

Density

11.2032

g/cm³

Volume

797.10

Å³

Cell a

11.0780

Cell b

11.1702

Cell c

6.4415

α Angle

89.98

β Angle

90.06

γ Angle

89.98

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
7.91	11.1702	10.0	(0,1,0)
11.25	7.8672	1.8	(1,1,0)
15.87	5.5851	16.8	(0,2,0)
16.00	5.5390	9.1	(2,0,0)
22.54	3.9446	17.9	(1,-2,-1)
22.54	3.9439	15.8	(1,2,-1)
22.55	3.9436	15.9	(1,2,1)
22.56	3.9415	16.5	(1,-2,1)
22.60	3.9336	21.8	(2,2,0)
22.61	3.9328	22.5	(2,1,-1)
22.61	3.9328	19.9	(2,-1,-1)
22.61	3.9322	19.9	(2,-2,0)
22.62	3.9302	21.7	(2,1,1)
22.63	3.9288	20.9	(2,-1,1)
25.23	3.5298	2.4	(1,3,0)
25.24	3.5290	1.9	(1,-3,0)
27.70	3.2208	4.8	(0,0,2)
28.84	3.0959	33.8	(1,-3,-1)
28.84	3.0956	35.5	(1,3,1)
28.84	3.0954	32.1	(1,3,-1)
28.85	3.0950	6.3	(0,1,2)
28.85	3.0944	7.3	(0,1,-2)
28.86	3.0941	32.5	(1,-3,1)
28.86	3.0935	4.9	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.84113

eV/atom

Energy/atom

-40.80883

eV/atom

Energy above Hull

0.0220

eV/atom

Uncorrected Energy

-40.8088

eV/atom

Volume/atom

24.91

Å³

c/a Ratio

0.5815

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1898

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8917

J/mol·K

Ω Parameter

0.8424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5325

smaller = more stable mixing

VEC

8.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8582

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292362

Reference Citation

The crystal structure and related material properties of La11Tb(Yb2Ir3)4 were obtained from the Materials Project database (MP-ID: mp-3292362, 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_La11Tb(Yb2Ir3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.07800672
_cell_length_b   11.17021624
_cell_length_c   6.44152450
_cell_angle_alpha   89.97654445
_cell_angle_beta   90.05612702
_cell_angle_gamma   89.97932320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La11Tb(Yb2Ir3)4
_chemical_formula_sum   'La11 Tb1 Yb8 Ir12'
_cell_volume   797.09777025
_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  0.59008900  0.79633118  0.89074441  1.0
  La  La1  1  0.58959045  0.20448888  0.39352742  1.0
  La  La2  1  0.40934693  0.79684108  0.39143060  1.0
  La  La3  1  0.40809568  0.20391239  0.89469224  1.0
  La  La4  1  0.21334033  0.40385128  0.61159586  1.0
  La  La5  1  0.21298746  0.58993562  0.11192114  1.0
  La  La6  1  0.78717454  0.40505358  0.11163957  1.0
  La  La7  1  0.78673810  0.59187182  0.61040828  1.0
  La  La8  1  0.90664403  0.71692372  0.11637772  1.0
  La  La9  1  0.91004486  0.28113679  0.61714090  1.0
  La  La10  1  0.09390964  0.71674108  0.61635993  1.0
  Tb  Tb11  1  0.09038545  0.28740643  0.11254938  1.0
  Yb  Yb12  1  0.28786495  0.08595243  0.38882555  1.0
  Yb  Yb13  1  0.29131030  0.91730041  0.89182494  1.0
  Yb  Yb14  1  0.70886847  0.08323186  0.89442766  1.0
  Yb  Yb15  1  0.70908335  0.91715762  0.39323211  1.0
  Yb  Yb16  1  0.00081132  0.00036398  0.48898187  1.0
  Yb  Yb17  1  0.00195992  0.00182767  0.99138822  1.0
  Yb  Yb18  1  0.50024649  0.49992513  0.98578914  1.0
  Yb  Yb19  1  0.49887413  0.50011126  0.48530867  1.0
  Ir  Ir20  1  0.85706836  0.16000986  0.24236497  1.0
  Ir  Ir21  1  0.85167077  0.84347136  0.74799242  1.0
  Ir  Ir22  1  0.15065500  0.15544288  0.75394481  1.0
  Ir  Ir23  1  0.14861607  0.84256814  0.24706771  1.0
  Ir  Ir24  1  0.65326831  0.34538432  0.74205906  1.0
  Ir  Ir25  1  0.65325531  0.65567776  0.24411145  1.0
  Ir  Ir26  1  0.34098948  0.34660014  0.24061205  1.0
  Ir  Ir27  1  0.34618302  0.65471344  0.74336683  1.0
  Ir  Ir28  1  0.49978953  0.00093394  0.13999550  1.0
  Ir  Ir29  1  0.49956355  0.00078794  0.63718526  1.0
  Ir  Ir30  1  0.00087910  0.49660794  0.88265603  1.0
  Ir  Ir31  1  0.00069409  0.49743808  0.38047629  1.0

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