Tb3Ho2Lu3Au4

高熵材料 HEA

MP-ID: mp-3294827 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Ho2Lu3Au4

MP-ID

mp-3294827

Elements

Sites

Density

11.6217

g/cm³

Volume

302.83

Å³

Cell a

4.8819

Cell b

7.0875

Cell c

8.7521

α Angle

90.14

β Angle

90.00

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
16.07	5.5144	1.2	(0,1,-1)
20.29	4.3760	5.0	(0,0,2)
20.83	4.2635	7.5	(1,0,1)
23.87	3.7274	3.0	(0,1,-2)
23.92	3.7195	3.7	(0,1,2)
24.35	3.6553	4.4	(1,1,-1)
24.38	3.6515	4.0	(1,1,1)
25.13	3.5437	6.0	(0,2,0)
27.13	3.2874	2.0	(0,2,-1)
27.17	3.2820	2.3	(0,2,1)
30.17	2.9626	47.4	(1,1,-2)
30.21	2.9586	46.9	(1,1,2)
31.19	2.8678	37.6	(1,2,0)
32.47	2.7572	15.2	(0,2,-2)
32.55	2.7508	13.4	(0,2,2)
32.85	2.7268	64.7	(1,2,-1)
32.88	2.7237	62.7	(1,2,1)
33.18	2.7000	10.8	(0,1,-3)
33.24	2.6955	10.7	(0,1,3)
35.86	2.5043	100.0	(1,0,3)
36.82	2.4410	86.1	(2,0,0)
37.46	2.4008	3.1	(1,2,-2)
37.53	2.3965	3.1	(1,2,2)
38.09	2.3627	3.1	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.75581

eV/atom

Energy/atom

-40.42426

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4243

eV/atom

Volume/atom

25.24

Å³

c/a Ratio

1.7928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6365

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294827

Reference Citation

The crystal structure and related material properties of Tb3Ho2Lu3Au4 were obtained from the Materials Project database (MP-ID: mp-3294827, 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

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Raw CIF Data

# generated using pymatgen
data_Tb3Ho2Lu3Au4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88191404
_cell_length_b   7.08749047
_cell_length_c   8.75208695
_cell_angle_alpha   90.13620121
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ho2Lu3Au4
_chemical_formula_sum   'Tb3 Ho2 Lu3 Au4'
_cell_volume   302.82589691
_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  0.25000000  0.48351424  0.17450548  1.0
  Tb  Tb1  1  0.25000000  0.98842646  0.32557883  1.0
  Tb  Tb2  1  0.75000000  0.01467912  0.67862623  1.0
  Ho  Ho3  1  0.75000000  0.64601422  0.41779415  1.0
  Ho  Ho4  1  0.75000000  0.51567255  0.82350186  1.0
  Lu  Lu5  1  0.25000000  0.85403313  0.92185469  1.0
  Lu  Lu6  1  0.25000000  0.35493891  0.58156199  1.0
  Lu  Lu7  1  0.75000000  0.14676866  0.07892140  1.0
  Au  Au8  1  0.25000000  0.25081771  0.90004941  1.0
  Au  Au9  1  0.25000000  0.75059808  0.60288050  1.0
  Au  Au10  1  0.75000000  0.74973302  0.09282399  1.0
  Au  Au11  1  0.75000000  0.24480491  0.40190046  1.0

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