DyEr2AlC3

高熵材料 HEA

MP-ID: mp-3295711 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

DyEr2AlC3

MP-ID

mp-3295711

Elements

Sites

Density

7.6285

g/cm³

Volume

243.81

Å³

Cell a

3.5269

Cell b

6.9941

Cell c

9.8839

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
8.95	9.8839	8.6	(0,0,1)
15.52	5.7093	15.8	(0,1,1)
17.95	4.9419	8.3	(0,0,2)
22.02	4.0361	3.8	(0,1,2)
25.25	3.5269	10.2	(1,0,0)
25.47	3.4971	9.5	(0,2,0)
26.84	3.3218	30.5	(1,0,1)
27.05	3.2968	29.6	(0,2,1)
27.06	3.2946	48.8	(0,0,3)
29.78	3.0006	1.1	(1,1,1)
29.98	2.9805	4.7	(0,1,3)
31.15	2.8708	83.7	(1,0,2)
31.34	2.8546	81.4	(0,2,2)
33.75	2.6558	6.2	(1,1,2)
36.17	2.4833	100.0	(1,2,0)
36.36	2.4710	7.6	(0,0,4)
37.34	2.4084	1.1	(1,2,1)
37.35	2.4076	9.9	(1,0,3)
37.51	2.3980	9.5	(0,2,3)
38.65	2.3298	7.7	(0,1,4)
39.59	2.2765	7.9	(1,1,3)
40.66	2.2189	4.4	(1,2,2)
42.89	2.1085	2.9	(0,3,2)
45.75	1.9831	46.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.55082

eV/atom

Energy/atom

-20.03746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0375

eV/atom

Volume/atom

17.42

Å³

c/a Ratio

2.8024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

3.4231

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6174

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295711

Reference Citation

The crystal structure and related material properties of DyEr2AlC3 were obtained from the Materials Project database (MP-ID: mp-3295711, 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_DyEr2AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52692387
_cell_length_b   6.99411392
_cell_length_c   9.88384742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyEr2AlC3
_chemical_formula_sum   'Dy2 Er4 Al2 C6'
_cell_volume   243.81185557
_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  0.00000000  0.75000000  0.45864396  1.0
  Dy  Dy1  1  0.00000000  0.25000000  0.54135604  1.0
  Er  Er2  1  0.50000000  0.51145192  0.20013082  1.0
  Er  Er3  1  0.50000000  0.48854808  0.79986918  1.0
  Er  Er4  1  0.50000000  0.98854808  0.20013082  1.0
  Er  Er5  1  0.50000000  0.01145192  0.79986918  1.0
  Al  Al6  1  0.00000000  0.75000000  0.00459367  1.0
  Al  Al7  1  0.00000000  0.25000000  0.99540633  1.0
  C  C8  1  0.50000000  0.50834952  0.56657379  1.0
  C  C9  1  0.50000000  0.49165048  0.43342621  1.0
  C  C10  1  0.50000000  0.99165048  0.56657379  1.0
  C  C11  1  0.50000000  0.00834952  0.43342621  1.0
  C  C12  1  0.00000000  0.75000000  0.20783616  1.0
  C  C13  1  0.00000000  0.25000000  0.79216384  1.0

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