Tb3Dy9Co5Hg

High-Entropy Materials HEA

MP-ID: mp-3292518 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb3Dy9Co5Hg

MP-ID

mp-3292518

Elements

Sites

Density

9.3746

g/cm³

Volume

431.23

Å³

Cell a

8.2469

Cell b

8.2464

Cell c

8.2464

α Angle

107.23

β Angle

110.34

γ Angle

110.86

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
13.05	6.7858	2.7	(0,0,1)
18.84	4.7101	1.3	(1,-1,1)
23.01	3.8652	2.5	(1,0,1)
23.01	3.8649	1.3	(0,1,-2)
23.01	3.8649	1.3	(1,-2,1)
23.09	3.8523	1.2	(1,1,0)
23.09	3.8520	1.2	(1,1,-2)
26.27	3.3929	1.1	(0,0,2)
26.36	3.3813	12.1	(2,0,-2)
26.86	3.3197	2.0	(2,0,0)
26.86	3.3194	2.0	(0,2,-2)
28.97	3.0816	12.2	(1,-1,-2)
29.00	3.0794	29.6	(2,-1,-2)
29.88	2.9899	52.0	(1,-1,2)
30.02	2.9771	4.6	(2,-1,1)
30.02	2.9769	4.5	(1,-2,2)
30.07	2.9720	3.1	(2,1,-2)
30.18	2.9614	26.2	(2,1,-1)
30.18	2.9613	26.2	(1,2,-2)
32.60	2.7469	100.0	(1,1,1)
32.60	2.7467	99.6	(1,1,-3)
34.86	2.5737	50.5	(0,2,1)
34.86	2.5736	50.7	(2,0,-3)
35.29	2.5431	45.6	(1,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.17771

eV/atom

Energy/atom

-27.79185

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7919

eV/atom

Volume/atom

23.96

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1618

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002690

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

1.1616

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6575

J/mol·K

Ω Parameter

397.7485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3384

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8379

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfipi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292518

Reference Citation

The crystal structure and related material properties of Tb3Dy9Co5Hg were obtained from the Materials Project database (MP-ID: mp-3292518, 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_Tb3Dy9Co5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24692997
_cell_length_b   8.24643336
_cell_length_c   8.24643396
_cell_angle_alpha   107.23481694
_cell_angle_beta   110.33855008
_cell_angle_gamma   110.86102916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy9Co5Hg
_chemical_formula_sum   'Tb3 Dy9 Co5 Hg1'
_cell_volume   431.23443230
_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  0.47162562  0.28782576  0.18379986  1.0
  Tb  Tb1  1  0.10437462  0.28804015  0.81633347  1.0
  Tb  Tb2  1  0.89565923  0.71249213  0.18316810  1.0
  Dy  Dy3  1  0.52895663  0.71248497  0.81647166  1.0
  Dy  Dy4  1  0.30182314  0.61787040  0.31666339  1.0
  Dy  Dy5  1  0.30182314  0.98516275  0.68395273  1.0
  Dy  Dy6  1  0.69817395  0.38223050  0.68383484  1.0
  Dy  Dy7  1  0.69817395  0.01433911  0.31594345  1.0
  Dy  Dy8  1  0.19563987  0.21528267  0.41059123  1.0
  Dy  Dy9  1  0.80483394  0.78544634  0.59056021  1.0
  Dy  Dy10  1  0.19563987  0.78504864  0.98035720  1.0
  Dy  Dy11  1  0.80483394  0.21427372  0.01938860  1.0
  Co  Co12  1  0.49962344  0.61162389  0.11061408  1.0
  Co  Co13  1  0.49962344  0.38900936  0.88799855  1.0
  Co  Co14  1  0.38095092  0.00028061  0.38067031  1.0
  Co  Co15  1  0.61835519  0.99912620  0.61922999  1.0
  Co  Co16  1  0.99982485  0.99945121  0.00037464  1.0
  Hg  Hg17  1  0.00006227  0.50001158  0.50005069  1.0

Get direct link