Dy3(In2Co)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101091 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Dy3(In2Co)2

MP-ID

mp-1101091

Elements

Sites

Density

8.7152

g/cm³

Volume

202.85

Å³

Cell a

8.1824

Cell b

8.1824

Cell c

3.4986

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.49	7.0861	4.3	(1,0,-1,0)
21.72	4.0912	5.1	(2,-1,-1,0)
25.46	3.4986	6.3	(0,0,0,1)
28.45	3.1370	10.4	(1,0,-1,1)
33.46	2.6783	60.8	(3,-1,-2,0)
33.46	2.6783	30.4	(2,1,-3,0)
33.71	2.6589	100.0	(2,-1,-1,1)
36.08	2.4894	54.7	(2,0,-2,1)
38.10	2.3620	35.1	(3,0,-3,0)
42.51	2.1267	28.9	(3,-1,-2,1)
42.51	2.1267	14.5	(2,1,-3,1)
46.19	1.9653	4.2	(4,-1,-3,0)
46.38	1.9576	4.3	(3,0,-3,1)
51.59	1.7715	6.1	(4,0,-4,0)
52.30	1.7493	16.6	(0,0,0,2)
53.48	1.7135	10.5	(4,-1,-3,1)
56.62	1.6257	7.3	(5,-2,-3,0)
56.62	1.6257	3.6	(3,2,-5,0)
58.39	1.5805	6.1	(4,-4,0,1)
58.39	1.5805	12.2	(4,0,-4,1)
59.81	1.5463	3.8	(5,-4,-1,0)
59.81	1.5463	7.7	(5,-1,-4,0)
63.06	1.4743	34.6	(5,-2,-3,1)
63.52	1.4646	28.2	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.20729

eV/atom

Energy/atom

-4.55825

eV/atom

Energy above Hull

0.1497

eV/atom

Uncorrected Energy

-4.5583

eV/atom

Volume/atom

22.54

Å³

c/a Ratio

0.4276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1833

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

1.4756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2823

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcqsw aaadnbnu aaadtaca aaaeuchh aaafxcsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101091

Reference Citation

The crystal structure and related material properties of Dy3(In2Co)2 were obtained from the Materials Project database (MP-ID: mp-1101091, 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_Dy3(In2Co)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18234643
_cell_length_b   8.18234643
_cell_length_c   3.49854900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3(In2Co)2
_chemical_formula_sum   'Dy3 In4 Co2'
_cell_volume   202.84966918
_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  0.41777400  0.07281100  0.50000000  1.0
  Dy  Dy1  1  0.65503700  0.58222600  0.50000000  1.0
  Dy  Dy2  1  0.92718900  0.34496300  0.50000000  1.0
  In  In3  1  0.33333300  0.66666700  0.50000000  1.0
  In  In4  1  0.24382600  0.27903600  0.00000000  1.0
  In  In5  1  0.03521000  0.75617400  0.00000000  1.0
  In  In6  1  0.72096400  0.96479000  0.00000000  1.0
  Co  Co7  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co8  1  0.00000000  0.00000000  0.50000000  1.0

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