Dy(AlC)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104803 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Dy(AlC)3

MP-ID

mp-1104803

Elements

Sites

Density

5.3223

g/cm³

Volume

174.39

Å³

Cell a

3.4160

Cell b

3.4160

Cell c

17.2568

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
10.25	8.6284	100.0	(0,0,0,2)
20.59	4.3142	24.5	(0,0,0,4)
30.21	2.9584	18.0	(1,0,-1,0)
31.10	2.8761	7.6	(0,0,0,6)
31.98	2.7984	95.1	(1,0,-1,2)
34.08	2.6308	1.3	(1,0,-1,3)
36.84	2.4398	62.9	(1,0,-1,4)
40.15	2.2461	5.6	(1,0,-1,5)
41.88	2.1571	14.3	(0,0,0,8)
43.90	2.0622	39.9	(1,0,-1,6)
52.50	1.7430	10.6	(1,0,-1,8)
53.07	1.7257	1.5	(0,0,0,10)
53.66	1.7080	24.6	(2,-1,-1,0)
54.79	1.6755	10.4	(2,-1,-1,2)
58.08	1.5881	9.6	(2,-1,-1,4)
62.29	1.4906	15.2	(1,0,-1,10)
62.82	1.4792	2.6	(2,0,-2,0)
63.33	1.4686	7.1	(2,-1,-1,6)
63.85	1.4579	13.0	(2,0,-2,2)
64.83	1.4381	1.8	(0,0,0,12)
66.87	1.3992	11.0	(2,0,-2,4)
69.09	1.3596	1.1	(2,0,-2,5)
70.30	1.3391	18.1	(2,-1,-1,8)
71.76	1.3154	9.0	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.45273

eV/atom

Energy/atom

-12.16985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1699

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

5.0518

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 · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5291

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadmxef aaadszik aaaemvmp aaafcddx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104803

Reference Citation

The crystal structure and related material properties of Dy(AlC)3 were obtained from the Materials Project database (MP-ID: mp-1104803, 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(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41600711
_cell_length_b   3.41600711
_cell_length_c   17.25681631
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(AlC)3
_chemical_formula_sum   'Dy2 Al6 C6'
_cell_volume   174.39291583
_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  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.36587595  1.0
  Al  Al3  1  0.66666700  0.33333300  0.63412405  1.0
  Al  Al4  1  0.66666700  0.33333300  0.86587595  1.0
  Al  Al5  1  0.33333300  0.66666700  0.13412405  1.0
  Al  Al6  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al7  1  0.66666700  0.33333300  0.25000000  1.0
  C  C8  1  0.33333300  0.66666700  0.90664042  1.0
  C  C9  1  0.66666700  0.33333300  0.09335958  1.0
  C  C10  1  0.66666700  0.33333300  0.40664042  1.0
  C  C11  1  0.33333300  0.66666700  0.59335958  1.0
  C  C12  1  0.33333300  0.66666700  0.25000000  1.0
  C  C13  1  0.66666700  0.33333300  0.75000000  1.0

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