Tb6Yb3ZrIr6

高熵材料 HEA

MP-ID: mp-3293680 · Space group: Pcc2 (#27)

Materials Project API

Basic Information

Formula

Tb6Yb3ZrIr6

MP-ID

mp-3293680

Elements

Sites

Density

12.3186

g/cm³

Volume

732.55

Å³

Cell a

10.7247

Cell b

10.8709

Cell c

6.2833

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pcc2

Point Group

mm2

Crystal System

Orthorhombic

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
8.13	10.8709	3.8	(0,1,0)
8.24	10.7247	1.9	(1,0,0)
11.59	7.6347	12.8	(1,1,0)
16.31	5.4355	5.1	(0,2,0)
16.53	5.3623	5.0	(2,0,0)
23.17	3.8385	28.4	(1,2,1)
23.29	3.8189	37.1	(2,1,1)
23.30	3.8173	6.3	(2,2,0)
25.95	3.4330	3.4	(1,3,0)
26.24	3.3960	2.0	(3,1,0)
28.41	3.1417	11.2	(0,0,2)
29.60	3.0182	15.2	(0,1,2)
29.63	3.0150	10.1	(1,0,2)
29.65	3.0126	77.9	(1,3,1)
29.91	2.9876	74.3	(3,1,1)
29.92	2.9868	4.0	(3,2,0)
32.93	2.7200	23.2	(0,2,2)
33.05	2.7107	17.0	(2,0,2)
33.07	2.7090	68.4	(2,3,1)
33.21	2.6975	95.1	(3,2,1)
34.00	2.6365	85.2	(1,2,2)
34.03	2.6345	3.2	(1,4,0)
34.09	2.6302	90.0	(2,1,2)
34.45	2.6032	1.4	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.92223

eV/atom

Energy/atom

-40.53802

eV/atom

Energy above Hull

0.0077

eV/atom

Uncorrected Energy

-40.5380

eV/atom

Volume/atom

22.89

Å³

c/a Ratio

0.5859

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4767

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2228

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1662

J/mol·K

Ω Parameter

3.5473

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.603%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5242

smaller = more stable mixing

VEC

9.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.665

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8820

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293680

Reference Citation

The crystal structure and related material properties of Tb6Yb3ZrIr6 were obtained from the Materials Project database (MP-ID: mp-3293680, 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_Tb6Yb3ZrIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.72467841
_cell_length_b   10.87090324
_cell_length_c   6.28332589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6Yb3ZrIr6
_chemical_formula_sum   'Tb12 Yb6 Zr2 Ir12'
_cell_volume   732.55374589
_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  0.58740718  0.79513838  0.87726803  1.0
  Tb  Tb1  1  0.58740718  0.20486162  0.37726803  1.0
  Tb  Tb2  1  0.41259282  0.79513838  0.37726803  1.0
  Tb  Tb3  1  0.41259282  0.20486162  0.87726803  1.0
  Tb  Tb4  1  0.21258047  0.41282889  0.62597340  1.0
  Tb  Tb5  1  0.21258047  0.58717111  0.12597340  1.0
  Tb  Tb6  1  0.78741953  0.41282889  0.12597340  1.0
  Tb  Tb7  1  0.78741953  0.58717111  0.62597340  1.0
  Tb  Tb8  1  0.91292538  0.71125523  0.12642215  1.0
  Tb  Tb9  1  0.91292538  0.28874477  0.62642215  1.0
  Tb  Tb10  1  0.08707462  0.71125523  0.62642215  1.0
  Tb  Tb11  1  0.08707462  0.28874477  0.12642215  1.0
  Yb  Yb12  1  0.28886004  0.08337292  0.37837693  1.0
  Yb  Yb13  1  0.28886004  0.91662708  0.87837693  1.0
  Yb  Yb14  1  0.71113996  0.08337292  0.87837693  1.0
  Yb  Yb15  1  0.71113996  0.91662708  0.37837693  1.0
  Yb  Yb16  1  0.00000000  0.00000000  0.49514174  1.0
  Yb  Yb17  1  0.00000000  0.00000000  0.99514174  1.0
  Zr  Zr18  1  0.50000000  0.50000000  0.99141014  1.0
  Zr  Zr19  1  0.50000000  0.50000000  0.49141014  1.0
  Ir  Ir20  1  0.84934802  0.16489278  0.24952120  1.0
  Ir  Ir21  1  0.84934802  0.83510722  0.74952120  1.0
  Ir  Ir22  1  0.15065198  0.16489278  0.74952120  1.0
  Ir  Ir23  1  0.15065198  0.83510722  0.24952120  1.0
  Ir  Ir24  1  0.64052695  0.35915201  0.74375384  1.0
  Ir  Ir25  1  0.64052695  0.64084799  0.24375384  1.0
  Ir  Ir26  1  0.35947305  0.35915201  0.24375384  1.0
  Ir  Ir27  1  0.35947305  0.64084799  0.74375384  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12462625  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62462625  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.88619178  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.38619178  1.0

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