Tb3Y5(HoIr2)2

高熵材料 HEA

MP-ID: mp-3295118 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Y5(HoIr2)2

MP-ID

mp-3295118

Elements

Sites

Density

9.1546

g/cm³

Volume

366.41

Å³

Cell a

6.5359

Cell b

7.1769

Cell c

8.5221

α Angle

96.14

β Angle

112.64

γ Angle

90.13

Space Group

Point Group

Crystal System

Triclinic

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
11.33	7.8114	100.0	(0,0,1)
12.42	7.1277	2.4	(0,1,0)
14.68	6.0336	10.0	(1,0,-1)
14.70	6.0254	6.4	(1,0,0)
15.82	5.6012	1.4	(0,1,-1)
17.80	4.9832	1.1	(0,1,1)
18.83	4.7127	1.0	(1,-1,0)
18.86	4.7059	1.1	(1,1,-1)
19.68	4.5107	74.0	(1,-1,-1)
19.74	4.4979	51.8	(1,1,0)
21.80	4.0767	4.1	(1,0,-2)
22.77	3.9057	32.8	(0,0,2)
24.15	3.6845	22.5	(1,1,-2)
24.16	3.6841	29.2	(1,-1,1)
24.99	3.5638	4.4	(0,2,0)
26.24	3.3957	2.2	(0,2,-1)
27.29	3.2679	3.5	(2,0,-1)
28.49	3.1331	18.2	(1,-2,0)
28.54	3.1279	12.1	(1,2,-1)
29.61	3.0168	3.2	(2,0,-2)
29.66	3.0124	17.9	(1,-2,-1)
29.72	3.0058	14.4	(1,2,0)
30.05	2.9733	30.6	(2,-1,-1)
30.11	2.9679	29.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.73317

eV/atom

Energy/atom

-34.33656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3366

eV/atom

Volume/atom

26.17

Å³

c/a Ratio

1.3039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Y · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.9649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4606

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295118

Reference Citation

The crystal structure and related material properties of Tb3Y5(HoIr2)2 were obtained from the Materials Project database (MP-ID: mp-3295118, 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_Tb3Y5(HoIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53590465
_cell_length_b   7.17688211
_cell_length_c   8.52212829
_cell_angle_alpha   96.14306202
_cell_angle_beta   112.64260220
_cell_angle_gamma   90.12554705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y5(HoIr2)2
_chemical_formula_sum   'Tb3 Y5 Ho2 Ir4'
_cell_volume   366.41108893
_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  0.97293258  0.91617901  0.18308743  1.0
  Tb  Tb1  1  0.78976204  0.58340675  0.81681019  1.0
  Tb  Tb2  1  0.02772838  0.08341515  0.81749771  1.0
  Y  Y3  1  0.21036101  0.41785632  0.18281714  1.0
  Y  Y4  1  0.65347855  0.81910050  0.43845289  1.0
  Y  Y5  1  0.21485815  0.68084787  0.56174933  1.0
  Y  Y6  1  0.34632767  0.18103885  0.56167062  1.0
  Y  Y7  1  0.78435910  0.31876330  0.43806675  1.0
  Ho  Ho8  1  0.43232194  0.74985878  0.99965902  1.0
  Ho  Ho9  1  0.56830387  0.25004533  0.00029939  1.0
  Ir  Ir10  1  0.82435077  0.57209453  0.21586023  1.0
  Ir  Ir11  1  0.61003668  0.92806959  0.78446100  1.0
  Ir  Ir12  1  0.17486867  0.42793404  0.78449377  1.0
  Ir  Ir13  1  0.39030960  0.07138998  0.21507553  1.0

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