TbDy11Tc3Ru

High-Entropy Materials HEA

MP-ID: mp-3295863 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TbDy11Tc3Ru

MP-ID

mp-3295863

Elements

Sites

Density

9.2177

g/cm³

Volume

421.81

Å³

Cell a

6.2860

Cell b

7.3414

Cell c

9.1404

α Angle

90.00

β Angle

90.00

γ Angle

89.96

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
18.58	4.7763	3.7	(1,1,0)
18.59	4.7734	3.6	(1,-1,0)
19.42	4.5702	2.7	(0,0,2)
20.99	4.2332	3.6	(1,1,1)
21.00	4.2312	3.6	(1,-1,1)
24.25	3.6707	1.7	(0,2,0)
26.16	3.4063	11.3	(0,2,1)
27.00	3.3021	8.3	(1,1,2)
27.01	3.3011	8.3	(1,-1,2)
28.14	3.1707	10.5	(1,2,0)
28.16	3.1690	10.2	(1,-2,0)
28.40	3.1430	2.4	(2,0,0)
29.83	2.9956	25.9	(1,2,1)
29.84	2.9941	25.5	(1,-2,1)
30.94	2.8900	34.5	(2,1,0)
30.96	2.8887	35.4	(2,-1,0)
31.25	2.8619	72.0	(0,2,2)
32.49	2.7556	45.8	(2,1,1)
32.51	2.7544	44.8	(2,-1,1)
32.66	2.7417	100.0	(1,0,3)
34.43	2.6051	38.9	(1,2,2)
34.44	2.6042	40.0	(1,-2,2)
34.64	2.5897	23.0	(2,0,2)
34.93	2.5687	38.0	(1,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.17131

eV/atom

Energy/atom

-30.56786

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5679

eV/atom

Volume/atom

26.36

Å³

c/a Ratio

1.4541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.688

Element Family

Lanthanide

Solute Fraction

0.313

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9180

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6326

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3388

smaller = more stable mixing

VEC

8.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295863

Reference Citation

The crystal structure and related material properties of TbDy11Tc3Ru were obtained from the Materials Project database (MP-ID: mp-3295863, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbDy11Tc3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28603399
_cell_length_b   7.34143685
_cell_length_c   9.14038094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.96477969
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy11Tc3Ru
_chemical_formula_sum   'Tb1 Dy11 Tc3 Ru1'
_cell_volume   421.81498747
_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  0.87115837  0.54673696  0.25000000  1.0
  Dy  Dy1  1  0.33618217  0.67719739  0.06529282  1.0
  Dy  Dy2  1  0.16193764  0.17608340  0.43560213  1.0
  Dy  Dy3  1  0.66210991  0.32338942  0.56477399  1.0
  Dy  Dy4  1  0.83677523  0.82423085  0.93579913  1.0
  Dy  Dy5  1  0.66210991  0.32338942  0.93522601  1.0
  Dy  Dy6  1  0.83677523  0.82423085  0.56420087  1.0
  Dy  Dy7  1  0.33618217  0.67719739  0.43470718  1.0
  Dy  Dy8  1  0.16193764  0.17608340  0.06439787  1.0
  Dy  Dy9  1  0.62811525  0.04597422  0.25000000  1.0
  Dy  Dy10  1  0.13408558  0.45287443  0.75000000  1.0
  Dy  Dy11  1  0.37004771  0.95117856  0.75000000  1.0
  Tc  Tc12  1  0.03436714  0.88723581  0.25000000  1.0
  Tc  Tc13  1  0.46570110  0.38916848  0.25000000  1.0
  Tc  Tc14  1  0.96669945  0.11243924  0.75000000  1.0
  Ru  Ru15  1  0.53581949  0.61259218  0.75000000  1.0

Get direct link