DyScSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018677 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

DyScSb

MP-ID

mp-1018677

Elements

Sites

Density

7.1118

g/cm³

Volume

153.74

Å³

Cell a

4.3337

Cell b

4.3337

Cell c

8.1857

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.81	8.1857	28.4	(0,0,1)
21.71	4.0929	28.7	(0,0,2)
29.14	3.0644	100.0	(1,1,0)
30.03	2.9756	53.4	(1,0,2)
31.16	2.8699	69.0	(1,1,1)
32.82	2.7286	36.5	(0,0,3)
36.63	2.4530	90.2	(1,1,2)
39.01	2.3090	43.0	(1,0,3)
41.68	2.1669	72.2	(2,0,0)
43.19	2.0947	4.8	(2,0,1)
44.46	2.0378	24.6	(1,1,3)
47.48	1.9150	15.0	(2,0,2)
49.24	1.8505	2.1	(1,0,4)
52.22	1.7516	23.1	(2,1,2)
53.87	1.7018	2.3	(1,1,4)
54.04	1.6969	34.6	(2,0,3)
58.41	1.5801	26.1	(2,1,3)
60.42	1.5322	23.6	(2,2,0)
60.45	1.5315	31.9	(1,0,5)
61.58	1.5061	1.8	(2,2,1)
64.54	1.4440	4.1	(1,1,5)
64.99	1.4350	6.0	(2,2,2)
66.44	1.4072	1.7	(2,1,4)
68.46	1.3705	18.0	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.91341

eV/atom

Energy/atom

-5.94002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0141

eV/atom

Volume/atom

25.62

Å³

c/a Ratio

1.8888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6959

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3628

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.763

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.333

Related Tasks

Related computation task IDs (5)

aaadmljg aaadsqhn aaaeltsq aaaeupec aaafcapc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018677

Reference Citation

The crystal structure and related material properties of DyScSb were obtained from the Materials Project database (MP-ID: mp-1018677, 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_DyScSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33373412
_cell_length_b   4.33373412
_cell_length_c   8.18574056
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyScSb
_chemical_formula_sum   'Dy2 Sc2 Sb2'
_cell_volume   153.73845154
_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
  Dy  Dy0  1  0.75000000  0.75000000  0.65107038  1.0
  Dy  Dy1  1  0.25000000  0.25000000  0.34892962  1.0
  Sc  Sc2  1  0.75000000  0.25000000  0.00000000  1.0
  Sc  Sc3  1  0.25000000  0.75000000  0.00000000  1.0
  Sb  Sb4  1  0.75000000  0.75000000  0.26643170  1.0
  Sb  Sb5  1  0.25000000  0.25000000  0.73356830  1.0

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