TbHo3(TcRu)4

高熵材料 HEA

MP-ID: mp-3293725 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TbHo3(TcRu)4

MP-ID

mp-3293725

Elements

Sites

Density

11.2554

g/cm³

Volume

213.92

Å³

Cell a

5.1185

Cell b

5.1185

Cell c

9.1735

α Angle

90.01

β Angle

89.99

γ Angle

117.11

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
9.64	9.1735	1.1	(0,0,0,1)
27.60	3.2325	3.2	(1,0,-1,2)
27.60	3.2323	1.7	(1,0,-1,-2)
27.60	3.2323	1.7	(0,1,-1,2)
28.21	3.1629	2.0	(1,-1,0,2)
28.22	3.1625	2.0	(1,-1,0,-2)
33.56	2.6701	43.7	(1,1,-2,0)
35.11	2.5561	39.5	(2,-1,-1,0)
35.11	2.5561	39.5	(1,-2,1,0)
35.35	2.5391	91.4	(1,0,-1,3)
35.35	2.5389	92.7	(1,0,-1,-3)
35.85	2.5050	44.0	(1,-1,0,3)
35.85	2.5047	43.2	(1,-1,0,-3)
39.03	2.3076	100.0	(1,1,-2,2)
39.29	2.2934	40.1	(0,0,0,4)
39.56	2.2780	11.0	(2,0,-2,0)
39.56	2.2780	11.0	(0,2,-2,0)
40.39	2.2329	88.9	(2,-1,-1,2)
40.40	2.2327	89.4	(2,-1,-1,-2)
40.82	2.2109	35.5	(2,0,-2,1)
40.82	2.2109	35.5	(0,2,-2,-1)
40.82	2.2108	34.7	(2,0,-2,-1)
40.82	2.2108	34.7	(0,2,-2,1)
41.35	2.1834	11.9	(2,-2,0,0)

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Energy Properties

Formation Energy/atom

-0.32549

eV/atom

Energy/atom

-28.27776

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2778

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.7922

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0151

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4214

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293725

Reference Citation

The crystal structure and related material properties of TbHo3(TcRu)4 were obtained from the Materials Project database (MP-ID: mp-3293725, 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_TbHo3(TcRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11848719
_cell_length_b   5.11848645
_cell_length_c   9.17349428
_cell_angle_alpha   90.00600306
_cell_angle_beta   89.99400022
_cell_angle_gamma   117.11413129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbHo3(TcRu)4
_chemical_formula_sum   'Tb1 Ho3 Tc4 Ru4'
_cell_volume   213.92275219
_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  0.33254207  0.66745793  0.06231171  1.0
  Ho  Ho1  1  0.33239897  0.66760103  0.43732452  1.0
  Ho  Ho2  1  0.67006492  0.32993508  0.56756298  1.0
  Ho  Ho3  1  0.66987510  0.33012490  0.93192532  1.0
  Tc  Tc4  1  0.83279555  0.16720445  0.25085896  1.0
  Tc  Tc5  1  0.82992333  0.65895546  0.25097615  1.0
  Tc  Tc6  1  0.34104454  0.17007667  0.25097615  1.0
  Tc  Tc7  1  0.16034794  0.83965206  0.74930498  1.0
  Ru  Ru8  1  0.00686896  0.99313104  0.50421274  1.0
  Ru  Ru9  1  0.00639383  0.99360617  0.99591446  1.0
  Ru  Ru10  1  0.16831731  0.35057353  0.74931651  1.0
  Ru  Ru11  1  0.64942647  0.83168269  0.74931651  1.0

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