Tb2Yb2TmIr2

High-Entropy Materials HEA

MP-ID: mp-3294714 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tb2Yb2TmIr2

MP-ID

mp-3294714

Elements

Sites

Density

11.2500

g/cm³

Volume

359.36

Å³

Cell a

6.4953

Cell b

7.1751

Cell c

8.4292

α Angle

96.97

β Angle

112.66

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.48	7.7109	15.0	(0,0,1)
14.80	5.9860	6.0	(1,0,0)
14.80	5.9860	6.0	(1,0,-1)
18.88	4.6997	1.8	(1,1,-1)
19.87	4.4689	89.7	(1,1,0)
23.07	3.8554	12.4	(0,0,2)
24.23	3.6732	6.6	(1,1,-2)
24.23	3.6732	6.6	(1,-1,1)
26.18	3.4042	1.5	(0,2,-1)
26.52	3.3613	1.2	(1,1,1)
28.53	3.1284	40.0	(1,2,-1)
29.00	3.0790	10.3	(0,2,1)
29.85	2.9930	5.6	(2,0,0)
29.87	2.9911	18.2	(1,2,0)
30.25	2.9542	72.7	(2,1,-1)
31.79	2.8147	57.6	(1,2,-2)
31.84	2.8105	76.8	(2,1,-2)
31.91	2.8044	67.7	(0,2,-2)
32.13	2.7862	100.0	(1,0,2)
33.06	2.7097	81.5	(2,1,0)
33.11	2.7057	23.4	(1,1,-3)
34.91	2.5703	31.7	(0,0,3)
35.34	2.5400	77.7	(1,2,1)
35.99	2.4955	81.3	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.76559

eV/atom

Energy/atom

-40.10151

eV/atom

Energy above Hull

0.0095

eV/atom

Uncorrected Energy

-40.1015

eV/atom

Volume/atom

25.67

Å³

c/a Ratio

1.2978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4860

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294714

Reference Citation

The crystal structure and related material properties of Tb2Yb2TmIr2 were obtained from the Materials Project database (MP-ID: mp-3294714, 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_Tb2Yb2TmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49524929
_cell_length_b   7.17507236
_cell_length_c   8.42921134
_cell_angle_alpha   96.97305271
_cell_angle_beta   112.66125740
_cell_angle_gamma   89.99999916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Yb2TmIr2
_chemical_formula_sum   'Tb4 Yb4 Tm2 Ir4'
_cell_volume   359.35595299
_cell_formula_units_Z   2
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  0.65121378  0.81721582  0.43785632  1.0
  Tb  Tb1  1  0.21335746  0.68278418  0.56214368  1.0
  Tb  Tb2  1  0.34878622  0.18278418  0.56214368  1.0
  Tb  Tb3  1  0.78664254  0.31721582  0.43785632  1.0
  Yb  Yb4  1  0.97471320  0.91737731  0.17899751  1.0
  Yb  Yb5  1  0.79571569  0.58262269  0.82100249  1.0
  Yb  Yb6  1  0.02528680  0.08262269  0.82100249  1.0
  Yb  Yb7  1  0.20428431  0.41737731  0.17899751  1.0
  Tm  Tm8  1  0.43439763  0.75000000  0.00000000  1.0
  Tm  Tm9  1  0.56560237  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.81609812  0.56939875  0.22217523  1.0
  Ir  Ir11  1  0.59392289  0.93060125  0.77782477  1.0
  Ir  Ir12  1  0.18390288  0.43060125  0.77782477  1.0
  Ir  Ir13  1  0.40607711  0.06939875  0.22217523  1.0

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