Dy(Al2Cu)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-984726 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Dy(Al2Cu)4

MP-ID

mp-984726

Elements

Sites

Density

5.4222

g/cm³

Volume

193.71

Å³

Cell a

5.0909

Cell b

6.6731

Cell c

6.6786

α Angle

98.41

β Angle

67.46

γ Angle

112.42

Space Group

I4/mmm

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
14.36	6.1686	30.9	(0,1,0)
14.36	6.1685	30.9	(0,0,1)
20.18	4.4001	29.2	(1,0,1)
20.21	4.3938	29.1	(1,0,0)
20.36	4.3618	12.9	(0,1,1)
28.80	3.0999	20.6	(1,0,2)
28.82	3.0977	20.5	(1,1,1)
28.84	3.0955	20.5	(1,1,0)
28.86	3.0933	20.4	(1,0,-1)
28.95	3.0843	41.0	(0,2,0)
28.95	3.0843	41.0	(0,0,2)
32.46	2.7587	17.4	(0,2,1)
32.46	2.7587	17.4	(0,1,2)
35.26	2.5454	2.6	(2,-1,1)
35.53	2.5268	30.8	(1,1,2)
35.58	2.5232	15.3	(1,1,-1)
35.58	2.5232	15.3	(1,-2,-1)
38.22	2.3549	3.0	(2,-1,2)
38.25	2.3530	6.1	(2,0,1)
38.28	2.3510	3.0	(2,-1,0)
41.02	2.2001	80.1	(2,0,2)
41.09	2.1969	79.8	(2,0,0)
41.28	2.1872	25.9	(1,0,3)
41.31	2.1857	25.9	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.30968

eV/atom

Energy/atom

-4.23121

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2867

eV/atom

Volume/atom

14.90

Å³

c/a Ratio

1.3119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

10.5722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1846

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnahc aaadsswy aaaelsna aaaetyrr aaafoigp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984726

Reference Citation

The crystal structure and related material properties of Dy(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-984726, 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_Dy(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09087479
_cell_length_b   6.67313778
_cell_length_c   6.67859285
_cell_angle_alpha   98.40720384
_cell_angle_beta   67.46184935
_cell_angle_gamma   112.42323528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(Al2Cu)4
_chemical_formula_sum   'Dy1 Al8 Cu4'
_cell_volume   193.71302992
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al1  1  0.28137900  0.78127191  0.21873248  1.0
  Al  Al2  1  0.50010708  0.21872909  0.21873348  1.0
  Al  Al3  1  0.99988445  0.34828950  0.34830195  1.0
  Al  Al4  1  0.65159496  0.65170950  0.34830195  1.0
  Al  Al5  1  0.34840504  0.34828950  0.65169705  1.0
  Al  Al6  1  0.00011555  0.65170950  0.65169705  1.0
  Al  Al7  1  0.49989292  0.78127191  0.78126752  1.0
  Al  Al8  1  0.71862100  0.21872809  0.78126752  1.0
  Cu  Cu9  1  0.00000100  0.50000000  -0.00000000  1.0
  Cu  Cu10  1  0.49999900  0.50000000  -0.00000000  1.0
  Cu  Cu11  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu12  1  0.49999900  -0.00000000  0.50000000  1.0

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