Dy23Sc(CoTc)4

高熵材料 HEA

MP-ID: mp-3293316 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Dy23Sc(CoTc)4

MP-ID

mp-3293316

Elements

Sites

Density

8.9571

g/cm³

Volume

817.60

Å³

Cell a

6.2907

Cell b

9.2152

Cell c

14.1039

α Angle

89.91

β Angle

89.89

γ Angle

89.86

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
6.27	14.1039	5.0	(0,0,1)
9.60	9.2152	2.0	(0,1,0)
11.46	7.7198	1.4	(0,1,1)
11.48	7.7092	1.4	(0,1,-1)
12.55	7.0519	1.0	(0,0,2)
14.08	6.2907	1.2	(1,0,0)
15.41	5.7492	7.7	(1,0,1)
15.43	5.7410	10.5	(1,0,-1)
15.84	5.5962	3.2	(0,1,-2)
19.26	4.6076	6.3	(0,2,0)
21.20	4.1908	2.6	(1,1,2)
21.25	4.1813	1.2	(1,-1,2)
21.25	4.1811	1.6	(1,1,-2)
21.26	4.1784	2.4	(1,-1,-2)
24.76	3.5962	1.0	(1,2,-1)
24.80	3.5906	3.3	(1,-2,-1)
24.80	3.5905	3.1	(1,-2,1)
25.26	3.5260	3.5	(0,0,4)
25.51	3.4920	1.9	(1,1,3)
25.57	3.4835	1.1	(1,1,-3)
27.06	3.2948	17.3	(0,1,4)
27.07	3.2944	2.8	(1,2,2)
27.09	3.2915	12.1	(0,1,-4)
27.12	3.2881	6.3	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.10697

eV/atom

Energy/atom

-28.34995

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3500

eV/atom

Volume/atom

25.55

Å³

c/a Ratio

2.2420

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0350

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.719

Element Family

Lanthanide

Solute Fraction

0.281

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1960

J/mol·K

Ω Parameter

21.7367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2887

smaller = more stable mixing

VEC

9.031

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6243

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293316

Reference Citation

The crystal structure and related material properties of Dy23Sc(CoTc)4 were obtained from the Materials Project database (MP-ID: mp-3293316, 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_Dy23Sc(CoTc)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29070512
_cell_length_b   9.21521048
_cell_length_c   14.10389895
_cell_angle_alpha   89.91361805
_cell_angle_beta   89.89025164
_cell_angle_gamma   89.86204856
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy23Sc(CoTc)4
_chemical_formula_sum   'Dy23 Sc1 Co4 Tc4'
_cell_volume   817.60065206
_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  0.53566179  0.74949446  0.35029156  1.0
  Dy  Dy1  1  0.03635738  0.25222817  0.14699887  1.0
  Dy  Dy2  1  0.46621284  0.24948745  0.65081773  1.0
  Dy  Dy3  1  0.96323976  0.74604428  0.85171588  1.0
  Dy  Dy4  1  0.76826998  0.74787944  0.10744198  1.0
  Dy  Dy5  1  0.26814379  0.24980217  0.39099444  1.0
  Dy  Dy6  1  0.22963851  0.25239439  0.89199057  1.0
  Dy  Dy7  1  0.73291832  0.74988331  0.60884534  1.0
  Dy  Dy8  1  0.40956349  0.92857315  0.78524118  1.0
  Dy  Dy9  1  0.91231231  0.06795817  0.71656113  1.0
  Dy  Dy10  1  0.58947001  0.43166679  0.21257441  1.0
  Dy  Dy11  1  0.08837154  0.56879292  0.28487425  1.0
  Dy  Dy12  1  0.59018418  0.06937442  0.21510531  1.0
  Dy  Dy13  1  0.08875928  0.93136633  0.28337541  1.0
  Dy  Dy14  1  0.41660160  0.56700692  0.78484300  1.0
  Dy  Dy15  1  0.91227290  0.43002929  0.71934676  1.0
  Dy  Dy16  1  0.24142092  0.93490212  0.53885604  1.0
  Dy  Dy17  1  0.74216954  0.06838139  0.96101192  1.0
  Dy  Dy18  1  0.75850788  0.43420491  0.46182492  1.0
  Dy  Dy19  1  0.25557130  0.56342923  0.03705886  1.0
  Dy  Dy20  1  0.76038306  0.06575196  0.46159805  1.0
  Dy  Dy21  1  0.26127530  0.93403949  0.03826755  1.0
  Dy  Dy22  1  0.23873387  0.56461744  0.53906941  1.0
  Sc  Sc23  1  0.72566521  0.43561179  0.96045603  1.0
  Co  Co24  1  0.36693098  0.74841731  0.18289985  1.0
  Co  Co25  1  0.86868815  0.25116276  0.31487626  1.0
  Co  Co26  1  0.63309991  0.25851227  0.82003934  1.0
  Co  Co27  1  0.13225788  0.75158025  0.68452880  1.0
  Tc  Tc28  1  0.93294522  0.75056294  0.43450461  1.0
  Tc  Tc29  1  0.43776083  0.25167163  0.06270539  1.0
  Tc  Tc30  1  0.06805123  0.24967525  0.56621889  1.0
  Tc  Tc31  1  0.56856303  0.74549761  0.93506527  1.0

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