Dy6AlZn5C2

高熵材料 HEA

MP-ID: mp-3295050 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Dy6AlZn5C2

MP-ID

mp-3295050

Elements

Sites

Density

8.3953

g/cm³

Volume

535.25

Å³

Cell a

9.1400

Cell b

9.1157

Cell c

9.1157

α Angle

59.74

β Angle

59.91

γ Angle

59.91

Space Group

Imma

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
11.87	7.4578	14.5	(1,1,1)
11.92	7.4247	2.4	(0,1,0)
13.73	6.4501	1.6	(0,1,1)
19.42	4.5700	6.5	(2,1,1)
19.48	4.5578	11.6	(1,0,-1)
22.85	3.8919	2.2	(2,1,0)
22.86	3.8909	4.1	(1,2,2)
22.88	3.8862	1.2	(0,2,1)
22.93	3.8777	8.5	(1,1,-1)
27.66	3.2250	39.2	(0,2,2)
27.70	3.2207	77.7	(2,2,0)
30.14	2.9651	13.4	(3,2,2)
30.19	2.9605	36.1	(2,3,2)
30.25	2.9543	27.8	(1,0,-2)
30.34	2.9464	18.7	(0,2,-1)
34.01	2.6361	75.7	(3,1,0)
34.02	2.6350	30.4	(2,3,3)
34.10	2.6291	44.8	(0,3,1)
34.17	2.6244	37.0	(1,-2,1)
34.17	2.6244	37.0	(1,0,3)
36.13	2.4859	85.3	(3,3,3)
36.18	2.4830	43.3	(1,3,3)
36.18	2.4825	87.6	(3,2,0)
36.19	2.4818	25.5	(0,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.51288

eV/atom

Energy/atom

-19.30362

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3036

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

0.9973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

1.7021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4378

smaller = more stable mixing

VEC

9.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295050

Reference Citation

The crystal structure and related material properties of Dy6AlZn5C2 were obtained from the Materials Project database (MP-ID: mp-3295050, 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_Dy6AlZn5C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14000412
_cell_length_b   9.11570200
_cell_length_c   9.11570147
_cell_angle_alpha   59.73519677
_cell_angle_beta   59.91176855
_cell_angle_gamma   59.91177142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6AlZn5C2
_chemical_formula_sum   'Dy12 Al2 Zn10 C4'
_cell_volume   535.25013284
_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  0.44731670  0.44806232  0.05177600  1.0
  Dy  Dy1  1  0.05284598  0.44806232  0.05177600  1.0
  Dy  Dy2  1  0.44772563  0.05227437  0.05227437  1.0
  Dy  Dy3  1  0.05284598  0.05177600  0.44806232  1.0
  Dy  Dy4  1  0.44731670  0.05177600  0.44806232  1.0
  Dy  Dy5  1  0.05207866  0.44792134  0.44792134  1.0
  Dy  Dy6  1  0.80268330  0.80193768  0.19822400  1.0
  Dy  Dy7  1  0.19715402  0.80193768  0.19822400  1.0
  Dy  Dy8  1  0.80227437  0.19772563  0.19772563  1.0
  Dy  Dy9  1  0.19715402  0.19822400  0.80193768  1.0
  Dy  Dy10  1  0.80268330  0.19822400  0.80193768  1.0
  Dy  Dy11  1  0.19792134  0.80207866  0.80207866  1.0
  Al  Al12  1  0.62500000  0.62500000  0.12500000  1.0
  Al  Al13  1  0.62500000  0.12500000  0.62500000  1.0
  Zn  Zn14  1  0.82643215  0.82327686  0.52386083  1.0
  Zn  Zn15  1  0.82643215  0.52386083  0.82327686  1.0
  Zn  Zn16  1  0.52148073  0.82507671  0.82507671  1.0
  Zn  Zn17  1  0.82836685  0.82507671  0.82507671  1.0
  Zn  Zn18  1  0.42356785  0.42672314  0.72613917  1.0
  Zn  Zn19  1  0.42356785  0.72613917  0.42672314  1.0
  Zn  Zn20  1  0.72851927  0.42492329  0.42492329  1.0
  Zn  Zn21  1  0.42163315  0.42492329  0.42492329  1.0
  Zn  Zn22  1  0.12500000  0.62500000  0.62500000  1.0
  Zn  Zn23  1  0.62500000  0.62500000  0.62500000  1.0
  C  C24  1  0.12500000  0.12500000  0.62500000  1.0
  C  C25  1  0.12500000  0.62500000  0.12500000  1.0
  C  C26  1  0.62500000  0.12500000  0.12500000  1.0
  C  C27  1  0.12500000  0.12500000  0.12500000  1.0

Get direct link