Tb3Dy7Cd3Co

High-Entropy Materials HEA

MP-ID: mp-3296899 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tb3Dy7Cd3Co

MP-ID

mp-3296899

Elements

Sites

Density

8.6755

g/cm³

Volume

769.62

Å³

Cell a

9.5892

Cell b

9.5892

Cell c

9.6645

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.06	6.2986	1.5	(1,0,-1,1)
21.27	4.1766	2.2	(1,0,-1,2)
26.18	3.4035	1.9	(2,-1,-1,2)
28.34	3.1493	17.3	(2,0,-2,2)
28.44	3.1388	30.8	(3,-1,-2,0)
29.75	3.0034	48.8	(1,0,-1,3)
29.93	2.9853	4.0	(3,-1,-2,1)
32.34	2.7682	7.5	(0,3,-3,0)
32.34	2.7682	15.0	(3,0,-3,0)
33.68	2.6612	100.0	(3,0,-3,1)
34.06	2.6323	84.6	(2,1,-3,2)
34.06	2.6323	42.3	(3,-1,-2,2)
35.26	2.5453	16.9	(0,2,-2,3)
35.26	2.5453	33.9	(2,0,-2,3)
37.21	2.4161	11.8	(0,0,0,4)
37.44	2.4020	2.4	(3,0,-3,2)
37.52	2.3973	15.0	(4,-2,-2,0)
38.82	2.3199	1.7	(1,0,-1,4)
40.11	2.2481	5.5	(3,-1,-2,3)
41.87	2.1577	1.3	(2,-1,-1,4)
43.33	2.0883	8.9	(2,0,-2,4)
43.53	2.0792	1.3	(4,-1,-3,2)
43.59	2.0761	1.7	(4,0,-4,0)
47.49	1.9146	1.7	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.23930

eV/atom

Energy/atom

-28.17510

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1751

eV/atom

Volume/atom

27.49

Å³

c/a Ratio

1.0079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4264

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9375

J/mol·K

Ω Parameter

35.2144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.042%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2581

smaller = more stable mixing

VEC

10.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296899

Reference Citation

The crystal structure and related material properties of Tb3Dy7Cd3Co were obtained from the Materials Project database (MP-ID: mp-3296899, 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_Tb3Dy7Cd3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58921427
_cell_length_b   9.58921462
_cell_length_c   9.66449911
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy7Cd3Co
_chemical_formula_sum   'Tb6 Dy14 Cd6 Co2'
_cell_volume   769.61950213
_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  0.54287116  0.45712884  0.25000000  1.0
  Tb  Tb1  1  0.54287116  0.08574232  0.25000000  1.0
  Tb  Tb2  1  0.91425768  0.45712884  0.25000000  1.0
  Tb  Tb3  1  0.45712884  0.54287116  0.75000000  1.0
  Tb  Tb4  1  0.45712884  0.91425768  0.75000000  1.0
  Tb  Tb5  1  0.08574232  0.54287116  0.75000000  1.0
  Dy  Dy6  1  0.00000000  0.00000000  0.50000000  1.0
  Dy  Dy7  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy8  1  0.21159580  0.78840420  0.43445115  1.0
  Dy  Dy9  1  0.21159580  0.42319260  0.43445115  1.0
  Dy  Dy10  1  0.57680740  0.78840420  0.43445115  1.0
  Dy  Dy11  1  0.78840420  0.21159580  0.56554885  1.0
  Dy  Dy12  1  0.78840420  0.57680740  0.56554885  1.0
  Dy  Dy13  1  0.42319260  0.21159580  0.56554885  1.0
  Dy  Dy14  1  0.78840420  0.21159580  0.93445115  1.0
  Dy  Dy15  1  0.78840420  0.57680740  0.93445115  1.0
  Dy  Dy16  1  0.42319260  0.21159580  0.93445115  1.0
  Dy  Dy17  1  0.21159580  0.78840420  0.06554885  1.0
  Dy  Dy18  1  0.21159580  0.42319260  0.06554885  1.0
  Dy  Dy19  1  0.57680740  0.78840420  0.06554885  1.0
  Cd  Cd20  1  0.88516571  0.11483429  0.25000000  1.0
  Cd  Cd21  1  0.88516571  0.77033142  0.25000000  1.0
  Cd  Cd22  1  0.22966858  0.11483429  0.25000000  1.0
  Cd  Cd23  1  0.11483429  0.88516571  0.75000000  1.0
  Cd  Cd24  1  0.11483429  0.22966858  0.75000000  1.0
  Cd  Cd25  1  0.77033142  0.88516571  0.75000000  1.0
  Co  Co26  1  0.33333300  0.66666700  0.25000000  1.0
  Co  Co27  1  0.66666700  0.33333300  0.75000000  1.0

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