DyY3(MgRh)4

高熵材料 HEA

MP-ID: mp-3294838 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

DyY3(MgRh)4

MP-ID

mp-3294838

Elements

Sites

Density

6.3276

g/cm³

Volume

246.17

Å³

Cell a

4.0915

Cell b

7.0616

Cell c

8.5203

α Angle

89.89

β Angle

90.00

γ Angle

90.00

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
10.38	8.5202	8.8	(0,0,1)
12.54	7.0616	6.1	(0,1,0)
16.29	5.4423	15.4	(0,1,1)
16.32	5.4317	11.5	(0,1,-1)
20.85	4.2601	19.8	(0,0,2)
21.72	4.0915	1.7	(1,0,0)
24.13	3.6883	1.4	(1,0,1)
24.38	3.6509	32.0	(0,1,2)
24.42	3.6445	18.7	(0,1,-2)
25.16	3.5402	2.2	(1,1,0)
27.27	3.2704	18.3	(1,1,1)
27.29	3.2681	42.3	(1,1,-1)
27.32	3.2641	6.4	(0,2,1)
27.36	3.2595	3.6	(0,2,-1)
30.29	2.9510	1.4	(1,0,2)
32.88	2.7241	40.4	(1,1,2)
32.91	2.7214	38.4	(1,1,-2)
32.92	2.7211	5.4	(0,2,2)
32.98	2.7158	6.9	(0,2,-2)
33.52	2.6731	20.8	(1,2,0)
34.00	2.6368	23.9	(0,1,3)
34.05	2.6332	22.5	(0,1,-3)
35.17	2.5516	90.2	(1,2,1)
35.20	2.5494	100.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.67210

eV/atom

Energy/atom

-17.85082

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8508

eV/atom

Volume/atom

20.51

Å³

c/a Ratio

2.0824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0290

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

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

0.4332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4799

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294838

Reference Citation

The crystal structure and related material properties of DyY3(MgRh)4 were obtained from the Materials Project database (MP-ID: mp-3294838, 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_DyY3(MgRh)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09154314
_cell_length_b   7.06156761
_cell_length_c   8.52025847
_cell_angle_alpha   89.88634176
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY3(MgRh)4
_chemical_formula_sum   'Dy1 Y3 Mg4 Rh4'
_cell_volume   246.17286017
_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  0.75000000  0.96325079  0.67565692  1.0
  Y  Y1  1  0.25000000  0.53653088  0.17612744  1.0
  Y  Y2  1  0.75000000  0.46411280  0.82358138  1.0
  Y  Y3  1  0.25000000  0.03626966  0.32404411  1.0
  Mg  Mg4  1  0.25000000  0.13648598  0.94222910  1.0
  Mg  Mg5  1  0.75000000  0.86382210  0.05776580  1.0
  Mg  Mg6  1  0.25000000  0.63609776  0.55799731  1.0
  Mg  Mg7  1  0.75000000  0.36335883  0.44243011  1.0
  Rh  Rh8  1  0.75000000  0.74814471  0.37042780  1.0
  Rh  Rh9  1  0.25000000  0.24939994  0.63107433  1.0
  Rh  Rh10  1  0.75000000  0.24821516  0.13099120  1.0
  Rh  Rh11  1  0.25000000  0.75431139  0.86767351  1.0

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