DyScCrB6

高熵材料 HEA

MP-ID: mp-3293762 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

DyScCrB6

MP-ID

mp-3293762

Elements

Sites

Density

6.0577

g/cm³

Volume

355.61

Å³

Cell a

3.4742

Cell b

9.0053

Cell c

11.3664

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.54	7.0585	46.4	(0,1,1)
15.59	5.6832	7.7	(0,0,2)
18.46	4.8061	52.6	(0,1,2)
19.72	4.5027	23.4	(0,2,0)
21.22	4.1862	7.2	(0,2,1)
25.23	3.5293	7.4	(0,2,2)
25.64	3.4742	100.0	(1,0,0)
28.64	3.1170	15.1	(1,1,1)
30.15	2.9642	5.5	(1,0,2)
30.81	2.9023	74.3	(0,3,1)
30.84	2.8990	64.9	(0,2,3)
31.48	2.8416	21.8	(0,0,4)
31.78	2.8156	37.4	(1,1,2)
32.55	2.7506	15.2	(1,2,0)
33.06	2.7099	58.5	(0,1,4)
33.52	2.6734	8.4	(1,2,1)
33.77	2.6543	13.5	(0,3,2)
36.28	2.4758	7.6	(1,2,2)
37.42	2.4031	1.1	(0,2,4)
38.25	2.3528	5.7	(0,3,3)
40.05	2.2513	4.1	(0,4,0)
40.50	2.2273	90.8	(1,3,1)
40.53	2.2259	81.2	(1,2,3)
40.86	2.2084	1.7	(0,4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.77540

eV/atom

Energy/atom

-12.16782

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1678

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

3.2717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1603

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.7018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3138

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293762

Reference Citation

The crystal structure and related material properties of DyScCrB6 were obtained from the Materials Project database (MP-ID: mp-3293762, 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_DyScCrB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47414882
_cell_length_b   9.00534483
_cell_length_c   11.36635664
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyScCrB6
_chemical_formula_sum   'Dy4 Sc4 Cr4 B24'
_cell_volume   355.60678977
_cell_formula_units_Z   4
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  0.00000000  0.82232578  0.08507350  1.0
  Dy  Dy1  1  0.00000000  0.17767422  0.91492650  1.0
  Dy  Dy2  1  0.00000000  0.32232578  0.41492650  1.0
  Dy  Dy3  1  0.00000000  0.67767422  0.58507350  1.0
  Sc  Sc4  1  0.00000000  0.44345484  0.13016485  1.0
  Sc  Sc5  1  0.00000000  0.55654516  0.86983515  1.0
  Sc  Sc6  1  0.00000000  0.94345484  0.36983515  1.0
  Sc  Sc7  1  0.00000000  0.05654516  0.63016485  1.0
  Cr  Cr8  1  0.00000000  0.14180420  0.18195001  1.0
  Cr  Cr9  1  0.00000000  0.85819580  0.81804999  1.0
  Cr  Cr10  1  0.00000000  0.64180420  0.31804999  1.0
  Cr  Cr11  1  0.00000000  0.35819580  0.68195001  1.0
  B  B12  1  0.50000000  0.05505738  0.06807100  1.0
  B  B13  1  0.50000000  0.94494262  0.93192900  1.0
  B  B14  1  0.50000000  0.55505738  0.43192900  1.0
  B  B15  1  0.50000000  0.44494262  0.56807100  1.0
  B  B16  1  0.50000000  0.25295601  0.08274874  1.0
  B  B17  1  0.50000000  0.74704399  0.91725126  1.0
  B  B18  1  0.50000000  0.75295601  0.41725126  1.0
  B  B19  1  0.50000000  0.24704399  0.58274874  1.0
  B  B20  1  0.50000000  0.29428765  0.23562968  1.0
  B  B21  1  0.50000000  0.70571235  0.76437032  1.0
  B  B22  1  0.50000000  0.79428765  0.26437032  1.0
  B  B23  1  0.50000000  0.20571235  0.73562968  1.0
  B  B24  1  0.50000000  0.12959132  0.31665561  1.0
  B  B25  1  0.50000000  0.87040868  0.68334439  1.0
  B  B26  1  0.50000000  0.62959132  0.18334439  1.0
  B  B27  1  0.50000000  0.37040868  0.81665561  1.0
  B  B28  1  0.50000000  0.48285806  0.28631286  1.0
  B  B29  1  0.50000000  0.51714194  0.71368714  1.0
  B  B30  1  0.50000000  0.98285806  0.21368714  1.0
  B  B31  1  0.50000000  0.01714194  0.78631286  1.0
  B  B32  1  0.50000000  0.09680951  0.47379326  1.0
  B  B33  1  0.50000000  0.90319049  0.52620674  1.0
  B  B34  1  0.50000000  0.59680951  0.02620674  1.0
  B  B35  1  0.50000000  0.40319049  0.97379326  1.0

Get direct link