Tb4Zn4AgIr3

High-Entropy Materials HEA

MP-ID: mp-3293578 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb4Zn4AgIr3

MP-ID

mp-3293578

Elements

Sites

Density

11.2801

g/cm³

Volume

232.87

Å³

Cell a

4.1351

Cell b

6.9526

Cell c

8.1000

α Angle

90.36

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.92	8.0998	8.1	(0,0,1)
12.73	6.9524	7.4	(0,1,0)
16.75	5.2922	5.9	(0,1,-1)
16.86	5.2590	1.6	(0,1,1)
21.95	4.0499	6.8	(0,0,2)
25.38	3.5092	22.9	(0,1,-2)
25.52	3.4898	16.9	(0,1,2)
25.63	3.4762	3.5	(0,2,0)
27.37	3.2584	20.9	(1,1,-1)
27.44	3.2506	23.4	(1,1,1)
27.86	3.2018	3.5	(0,2,-1)
28.00	3.1871	2.8	(0,2,1)
33.49	2.6756	43.7	(1,1,-2)
33.60	2.6670	41.2	(1,1,2)
33.68	2.6609	23.0	(1,2,0)
33.88	2.6461	13.3	(0,2,-2)
34.10	2.6295	13.4	(0,2,2)
35.46	2.5316	100.0	(1,2,-1)
35.56	2.5243	97.3	(1,2,1)
35.59	2.5222	15.0	(0,1,-3)
35.75	2.5114	19.2	(0,1,3)
39.88	2.2607	74.5	(1,0,3)
40.42	2.2318	8.4	(0,3,-1)
40.47	2.2288	1.6	(1,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.68689

eV/atom

Energy/atom

-28.93540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9354

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

1.9588

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

3.8786

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.460%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4272

smaller = more stable mixing

VEC

10.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293578

Reference Citation

The crystal structure and related material properties of Tb4Zn4AgIr3 were obtained from the Materials Project database (MP-ID: mp-3293578, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb4Zn4AgIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13510813
_cell_length_b   6.95254600
_cell_length_c   8.09996818
_cell_angle_alpha   90.36448240
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Zn4AgIr3
_chemical_formula_sum   'Tb4 Zn4 Ag1 Ir3'
_cell_volume   232.86556225
_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
  Tb  Tb0  1  0.25000000  0.52329402  0.19822622  1.0
  Tb  Tb1  1  0.75000000  0.44839891  0.81180996  1.0
  Tb  Tb2  1  0.25000000  0.03416454  0.31379775  1.0
  Tb  Tb3  1  0.75000000  0.97470208  0.67260528  1.0
  Zn  Zn4  1  0.25000000  0.15513900  0.93514518  1.0
  Zn  Zn5  1  0.75000000  0.86082119  0.07293964  1.0
  Zn  Zn6  1  0.25000000  0.64034604  0.55993912  1.0
  Zn  Zn7  1  0.75000000  0.35608446  0.43455752  1.0
  Ag  Ag8  1  0.25000000  0.76661547  0.88384633  1.0
  Ir  Ir9  1  0.75000000  0.74106218  0.37969683  1.0
  Ir  Ir10  1  0.25000000  0.25866191  0.61945086  1.0
  Ir  Ir11  1  0.75000000  0.24071122  0.11798532  1.0

Get direct link