Tb3Ho2IrRu

高熵材料 HEA

MP-ID: mp-3295360 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb3Ho2IrRu

MP-ID

mp-3295360

Elements

Sites

Density

10.1375

g/cm³

Volume

360.34

Å³

Cell a

6.4228

Cell b

7.2080

Cell c

8.4739

α Angle

96.47

β Angle

112.27

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
11.37	7.7834	4.1	(0,0,1)
12.37	7.1544	1.1	(0,1,0)
14.92	5.9373	13.7	(1,0,-1)
15.77	5.6194	2.9	(0,1,-1)
17.83	4.9740	4.5	(0,1,1)
19.87	4.4680	44.0	(1,-1,-1)
22.02	4.0363	1.1	(1,0,-2)
22.85	3.8917	4.0	(0,0,2)
24.27	3.6673	2.3	(1,1,-2)
24.27	3.6673	2.3	(1,-1,1)
24.67	3.6081	1.4	(0,1,-2)
26.36	3.3810	1.7	(1,-1,-2)
26.36	3.3810	1.7	(1,1,1)
27.78	3.2114	1.4	(2,0,-1)
28.53	3.1290	44.4	(1,2,-1)
28.71	3.1098	13.0	(0,2,1)
29.75	3.0030	12.6	(1,2,0)
30.10	2.9686	3.1	(2,0,-2)
30.10	2.9686	3.1	(2,0,0)
30.51	2.9298	76.4	(2,1,-1)
31.82	2.8127	24.6	(1,2,-2)
31.82	2.8127	24.6	(1,-2,1)
31.85	2.8097	43.7	(0,2,-2)
31.94	2.8016	100.0	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.56922

eV/atom

Energy/atom

-34.45863

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4586

eV/atom

Volume/atom

25.74

Å³

c/a Ratio

1.3194

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4765

smaller = more stable mixing

VEC

9.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295360

Reference Citation

The crystal structure and related material properties of Tb3Ho2IrRu were obtained from the Materials Project database (MP-ID: mp-3295360, 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_Tb3Ho2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42280513
_cell_length_b   7.20804486
_cell_length_c   8.47391809
_cell_angle_alpha   96.47290031
_cell_angle_beta   112.27021070
_cell_angle_gamma   89.99999618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ho2IrRu
_chemical_formula_sum   'Tb6 Ho4 Ir2 Ru2'
_cell_volume   360.34007335
_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  0.97709678  0.91642668  0.18564303  1.0
  Tb  Tb1  1  0.79145275  0.58357332  0.81435697  1.0
  Tb  Tb2  1  0.02582679  0.08697292  0.81423240  1.0
  Tb  Tb3  1  0.21159438  0.41302708  0.18576760  1.0
  Tb  Tb4  1  0.64784561  0.81723798  0.43574262  1.0
  Tb  Tb5  1  0.21210299  0.68276202  0.56425738  1.0
  Ho  Ho6  1  0.35188196  0.18457662  0.56398239  1.0
  Ho  Ho7  1  0.78790057  0.31542338  0.43601761  1.0
  Ho  Ho8  1  0.42496788  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57350291  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.82302764  0.57251711  0.21786346  1.0
  Ir  Ir11  1  0.60516617  0.92748289  0.78213654  1.0
  Ru  Ru12  1  0.17301842  0.42736421  0.77840326  1.0
  Ru  Ru13  1  0.39461516  0.07263579  0.22159674  1.0

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