Dy3Er9(TcRh)2

High-Entropy Materials HEA

MP-ID: mp-3296595 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy3Er9(TcRh)2

MP-ID

mp-3296595

Elements

Sites

Density

9.6444

g/cm³

Volume

412.30

Å³

Cell a

6.2805

Cell b

7.2376

Cell c

9.0704

α Angle

90.00

β Angle

90.00

γ Angle

89.98

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
17.17	5.1635	1.6	(1,0,1)
18.70	4.7443	2.6	(1,1,0)
18.71	4.7428	2.5	(1,-1,0)
19.57	4.5352	1.7	(0,0,2)
21.13	4.2039	4.0	(1,1,1)
21.14	4.2029	3.8	(1,-1,1)
24.60	3.6188	1.5	(0,2,0)
26.52	3.3612	8.7	(0,2,1)
27.20	3.2783	8.4	(1,1,2)
27.21	3.2778	8.5	(1,-1,2)
28.42	3.1403	4.0	(2,0,0)
28.46	3.1360	12.2	(1,2,0)
28.47	3.1351	12.6	(1,-2,0)
30.15	2.9638	25.9	(1,2,1)
30.16	2.9631	25.5	(1,-2,1)
31.04	2.8811	31.5	(2,1,0)
31.05	2.8805	31.0	(2,-1,0)
31.63	2.8286	74.6	(0,2,2)
32.61	2.7459	45.0	(2,1,1)
32.62	2.7454	45.2	(2,-1,1)
32.88	2.7242	100.0	(1,0,3)
34.75	2.5818	29.8	(2,0,2)
34.78	2.5794	39.0	(1,2,2)
34.79	2.5789	39.7	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.36592

eV/atom

Energy/atom

-31.70818

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7082

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

1.4442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Er · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1574

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6224

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3823

smaller = more stable mixing

VEC

10.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8349

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296595

Reference Citation

The crystal structure and related material properties of Dy3Er9(TcRh)2 were obtained from the Materials Project database (MP-ID: mp-3296595, 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…

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Raw CIF Data

# generated using pymatgen
data_Dy3Er9(TcRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28052941
_cell_length_b   7.23758152
_cell_length_c   9.07036381
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.98208317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Er9(TcRh)2
_chemical_formula_sum   'Dy3 Er9 Tc2 Rh2'
_cell_volume   412.30101882
_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
  Dy  Dy0  1  0.87299636  0.95844135  0.75000000  1.0
  Dy  Dy1  1  0.37241079  0.54121701  0.25000000  1.0
  Dy  Dy2  1  0.62555726  0.45705573  0.75000000  1.0
  Er  Er3  1  0.67180912  0.17500003  0.06483642  1.0
  Er  Er4  1  0.17097173  0.32412598  0.93568648  1.0
  Er  Er5  1  0.83345276  0.67819883  0.43785323  1.0
  Er  Er6  1  0.33255926  0.82307368  0.56149033  1.0
  Er  Er7  1  0.33255926  0.82307368  0.93850967  1.0
  Er  Er8  1  0.83345276  0.67819883  0.06214677  1.0
  Er  Er9  1  0.17097173  0.32412598  0.56431352  1.0
  Er  Er10  1  0.67180912  0.17500003  0.43516358  1.0
  Er  Er11  1  0.12611206  0.04335206  0.25000000  1.0
  Tc  Tc12  1  0.03376156  0.61137023  0.75000000  1.0
  Tc  Tc13  1  0.53218169  0.88893762  0.25000000  1.0
  Rh  Rh14  1  0.45942179  0.11286139  0.75000000  1.0
  Rh  Rh15  1  0.95997073  0.38596757  0.25000000  1.0

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