TbY3TmIr2

High-Entropy Materials HEA

MP-ID: mp-3296574 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

TbY3TmIr2

MP-ID

mp-3296574

Elements

Sites

Density

8.9262

g/cm³

Volume

364.25

Å³

Cell a

6.5293

Cell b

7.1649

Cell c

8.4922

α Angle

96.19

β Angle

112.61

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
11.36	7.7860	100.0	(0,0,1)
12.44	7.1159	2.7	(0,1,0)
14.71	6.0215	17.6	(1,0,0)
14.71	6.0214	17.7	(1,0,-1)
15.86	5.5876	5.9	(0,1,-1)
17.84	4.9716	1.6	(0,1,1)
18.87	4.7025	3.5	(1,-1,0)
18.87	4.7024	3.5	(1,1,-1)
19.74	4.4976	63.7	(1,-1,-1)
19.74	4.4976	63.7	(1,1,0)
21.87	4.0632	1.9	(1,0,1)
21.87	4.0631	1.9	(1,0,-2)
22.84	3.8930	25.5	(0,0,2)
24.21	3.6762	31.2	(1,-1,1)
24.21	3.6761	31.2	(1,1,-2)
25.03	3.5580	2.8	(0,2,0)
26.23	3.3973	1.0	(1,1,1)
26.23	3.3973	1.0	(1,-1,-2)
26.30	3.3891	3.3	(0,2,-1)
27.32	3.2647	5.0	(2,0,-1)
27.37	3.2589	1.7	(0,1,2)
28.56	3.1256	16.2	(1,-2,0)
28.56	3.1256	16.2	(1,2,-1)
29.67	3.0107	1.9	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.73893

eV/atom

Energy/atom

-33.88278

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8828

eV/atom

Volume/atom

26.02

Å³

c/a Ratio

1.3006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Y · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.7791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.498%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4530

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296574

Reference Citation

The crystal structure and related material properties of TbY3TmIr2 were obtained from the Materials Project database (MP-ID: mp-3296574, 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_TbY3TmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52933403
_cell_length_b   7.16493584
_cell_length_c   8.49218019
_cell_angle_alpha   96.18718060
_cell_angle_beta   112.60720303
_cell_angle_gamma   90.00073043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbY3TmIr2
_chemical_formula_sum   'Tb2 Y6 Tm2 Ir4'
_cell_volume   364.24862340
_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  0.97175227  0.91694762  0.18276016  1.0
  Tb  Tb1  1  0.78904900  0.58308776  0.81725513  1.0
  Y  Y2  1  0.02931890  0.08139215  0.81822085  1.0
  Y  Y3  1  0.21110688  0.41859481  0.18176359  1.0
  Y  Y4  1  0.65197838  0.81829961  0.43812100  1.0
  Y  Y5  1  0.21386440  0.68168255  0.56188297  1.0
  Y  Y6  1  0.34748939  0.18215012  0.56229707  1.0
  Y  Y7  1  0.78519384  0.31784126  0.43769747  1.0
  Tm  Tm8  1  0.43366475  0.75000536  0.99999362  1.0
  Tm  Tm9  1  0.56738248  0.25001818  0.99998946  1.0
  Ir  Ir10  1  0.82240138  0.57139811  0.21367538  1.0
  Ir  Ir11  1  0.60870309  0.92862200  0.78635113  1.0
  Ir  Ir12  1  0.17751853  0.42919560  0.78694524  1.0
  Ir  Ir13  1  0.39057872  0.07076486  0.21304693  1.0

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