CeDy2AlC3

高熵材料 HEA

MP-ID: mp-3295354 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

CeDy2AlC3

MP-ID

mp-3295354

Elements

Sites

Density

6.7180

g/cm³

Volume

261.09

Å³

Cell a

3.6197

Cell b

7.3139

Cell c

9.8620

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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
8.97	9.8620	2.7	(0,0,1)
15.08	5.8746	17.9	(0,1,1)
17.99	4.9310	7.7	(0,0,2)
24.34	3.6569	11.7	(0,2,0)
24.59	3.6197	12.8	(1,0,0)
25.99	3.4288	28.4	(0,2,1)
26.23	3.3980	28.7	(1,0,1)
27.13	3.2874	51.2	(0,0,3)
29.80	2.9984	1.5	(0,1,3)
30.43	2.9373	78.0	(0,2,2)
30.64	2.9179	79.6	(1,0,2)
33.05	2.7102	4.8	(1,1,2)
34.88	2.5726	100.0	(1,2,0)
36.44	2.4655	6.9	(0,0,4)
36.76	2.4448	10.0	(0,2,3)
36.94	2.4335	10.8	(1,0,3)
38.02	2.3667	1.4	(0,3,1)
38.53	2.3363	6.3	(0,1,4)
39.01	2.3091	5.2	(1,1,3)
39.51	2.2808	4.0	(1,2,2)
41.31	2.1854	3.6	(0,3,2)
44.73	2.0260	50.3	(1,2,3)
45.81	1.9809	7.5	(1,3,1)
46.02	1.9724	7.6	(0,0,5)

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Energy Properties

Formation Energy/atom

-0.48596

eV/atom

Energy/atom

-19.25425

eV/atom

Energy above Hull

0.0042

eV/atom

Uncorrected Energy

-19.2543

eV/atom

Volume/atom

18.65

Å³

c/a Ratio

2.7246

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001040

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

0.7734

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6383

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295354

Reference Citation

The crystal structure and related material properties of CeDy2AlC3 were obtained from the Materials Project database (MP-ID: mp-3295354, 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_CeDy2AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61966816
_cell_length_b   7.31386374
_cell_length_c   9.86203801
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeDy2AlC3
_chemical_formula_sum   'Ce2 Dy4 Al2 C6'
_cell_volume   261.08522480
_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
  Ce  Ce0  1  0.00000000  0.75000000  0.46757811  1.0
  Ce  Ce1  1  0.00000000  0.25000000  0.53242189  1.0
  Dy  Dy2  1  0.50000000  0.51928575  0.19704725  1.0
  Dy  Dy3  1  0.50000000  0.48071425  0.80295275  1.0
  Dy  Dy4  1  0.50000000  0.98071425  0.19704725  1.0
  Dy  Dy5  1  0.50000000  0.01928575  0.80295275  1.0
  Al  Al6  1  0.00000000  0.75000000  0.00141285  1.0
  Al  Al7  1  0.00000000  0.25000000  0.99858715  1.0
  C  C8  1  0.50000000  0.50696069  0.56751284  1.0
  C  C9  1  0.50000000  0.49303931  0.43248716  1.0
  C  C10  1  0.50000000  0.99303931  0.56751284  1.0
  C  C11  1  0.50000000  0.00696069  0.43248716  1.0
  C  C12  1  0.00000000  0.75000000  0.20537379  1.0
  C  C13  1  0.00000000  0.25000000  0.79462621  1.0

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