La4TmIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296327 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

La4TmIr3

MP-ID

mp-3296327

Elements

Sites

Density

10.3372

g/cm³

Volume

836.09

Å³

Cell a

11.3444

Cell b

11.3444

Cell c

6.4967

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
15.62	5.6722	15.3	(2,0,0)
22.16	4.0109	9.8	(2,2,0)
22.23	3.9986	50.5	(2,1,1)
24.82	3.5874	3.1	(3,1,0)
28.42	3.1404	72.4	(3,1,1)
28.58	3.1228	4.0	(1,0,2)
31.60	2.8318	65.1	(3,2,1)
31.74	2.8188	15.4	(2,0,2)
32.74	2.7356	73.6	(2,1,2)
33.51	2.6739	10.0	(3,3,0)
35.39	2.5367	100.0	(4,2,0)
35.43	2.5336	57.7	(4,1,1)
35.56	2.5243	1.1	(2,2,2)
36.46	2.4640	31.1	(3,0,2)
37.35	2.4079	75.0	(3,1,2)
38.08	2.3629	21.2	(4,2,1)
39.89	2.2600	20.2	(3,2,2)
40.55	2.2248	6.5	(5,1,0)
42.19	2.1420	3.1	(5,0,1)
42.30	2.1364	32.4	(4,0,2)
43.09	2.0995	2.4	(4,1,2)
43.85	2.0644	3.0	(3,3,2)
45.22	2.0054	11.7	(4,4,0)
45.25	2.0039	35.3	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.81985

eV/atom

Energy/atom

-39.71713

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7171

eV/atom

Volume/atom

26.13

Å³

c/a Ratio

0.5727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.4981

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5202

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.100

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

La-rich Multi-Component

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (1)

aaahfofv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296327

Reference Citation

The crystal structure and related material properties of La4TmIr3 were obtained from the Materials Project database (MP-ID: mp-3296327, 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_La4TmIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.34438518
_cell_length_b   11.34438518
_cell_length_c   6.49666063
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TmIr3
_chemical_formula_sum   'La16 Tm4 Ir12'
_cell_volume   836.08822739
_cell_formula_units_Z   4
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  0.28773337  0.08774664  0.39617027  1.0
  La  La1  1  0.28773337  0.91225336  0.89617027  1.0
  La  La2  1  0.71226663  0.08774664  0.89617027  1.0
  La  La3  1  0.71226663  0.91225336  0.39617027  1.0
  La  La4  1  0.58774664  0.78773337  0.89617027  1.0
  La  La5  1  0.58774664  0.21226663  0.39617027  1.0
  La  La6  1  0.41225336  0.78773337  0.39617027  1.0
  La  La7  1  0.41225336  0.21226663  0.89617027  1.0
  La  La8  1  0.21226663  0.41225336  0.60382973  1.0
  La  La9  1  0.21226663  0.58774664  0.10382973  1.0
  La  La10  1  0.78773337  0.41225336  0.10382973  1.0
  La  La11  1  0.78773337  0.58774664  0.60382973  1.0
  La  La12  1  0.91225336  0.71226663  0.10382973  1.0
  La  La13  1  0.91225336  0.28773337  0.60382973  1.0
  La  La14  1  0.08774664  0.71226663  0.60382973  1.0
  La  La15  1  0.08774664  0.28773337  0.10382973  1.0
  Tm  Tm16  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm17  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm18  1  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85357033  0.14642967  0.25000000  1.0
  Ir  Ir21  1  0.85357033  0.85357033  0.75000000  1.0
  Ir  Ir22  1  0.14642967  0.14642967  0.75000000  1.0
  Ir  Ir23  1  0.14642967  0.85357033  0.25000000  1.0
  Ir  Ir24  1  0.64642967  0.35357033  0.75000000  1.0
  Ir  Ir25  1  0.64642967  0.64642967  0.25000000  1.0
  Ir  Ir26  1  0.35357033  0.35357033  0.25000000  1.0
  Ir  Ir27  1  0.35357033  0.64642967  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.13030086  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.63030086  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.86969914  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.36969914  1.0

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