Dy(Al2Cr)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-985207 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Dy(Al2Cr)4

MP-ID

mp-985207

Elements

Sites

Density

4.8457

g/cm³

Volume

200.93

Å³

Cell a

6.7983

Cell b

6.7983

Cell c

6.7983

α Angle

97.90

β Angle

97.90

γ Angle

136.48

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.03	6.3139	61.0	(1,-1,0)
19.89	4.4646	1.7	(1,-1,1)
20.23	4.3892	54.5	(1,0,-1)
28.27	3.1570	42.8	(2,-2,0)
28.52	3.1299	71.8	(2,-1,0)
31.69	2.8237	35.0	(2,-2,1)
35.01	2.5629	55.5	(2,-1,-2)
35.63	2.5200	5.9	(1,1,-1)
38.46	2.3405	11.1	(1,1,-2)
40.41	2.2323	76.8	(2,-2,2)
40.59	2.2227	90.1	(1,0,-3)
41.13	2.1946	100.0	(2,0,-2)
42.97	2.1046	12.2	(3,-3,0)
45.43	1.9966	5.9	(3,-3,1)
45.59	1.9898	2.4	(3,-2,-2)
46.09	1.9695	17.0	(3,-1,-1)
48.41	1.8802	21.6	(2,0,-3)
52.24	1.7512	8.1	(3,-3,2)
54.51	1.6833	17.9	(3,-2,-3)
54.95	1.6710	1.4	(3,-1,-3)
55.67	1.6511	3.8	(2,1,-2)
57.01	1.6154	10.6	(1,1,-4)
58.47	1.5785	15.6	(4,-4,0)
58.61	1.5751	6.8	(4,-3,-2)

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Energy Properties

Formation Energy/atom

-0.22018

eV/atom

Energy/atom

-11.46110

eV/atom

Energy above Hull

0.0116

eV/atom

Uncorrected Energy

-5.8414

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8669

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014270

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

1.2956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1107

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddcls aaadmzpy aaadsxlh aaaetxop aaafwykv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985207

Reference Citation

The crystal structure and related material properties of Dy(Al2Cr)4 were obtained from the Materials Project database (MP-ID: mp-985207, 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(Al2Cr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79825625
_cell_length_b   6.79825625
_cell_length_c   6.79825625
_cell_angle_alpha   97.89803488
_cell_angle_beta   97.89803488
_cell_angle_gamma   136.48372831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(Al2Cr)4
_chemical_formula_sum   'Dy1 Al8 Cr4'
_cell_volume   200.92630298
_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  0.27795800  0.50000000  0.77795800  1.0
  Al  Al2  1  0.50000000  0.72204200  0.22204200  1.0
  Al  Al3  1  0.66246400  0.00000000  0.66246400  1.0
  Al  Al4  1  0.00000000  0.33753600  0.33753600  1.0
  Al  Al5  1  0.00000000  0.66246400  0.66246400  1.0
  Al  Al6  1  0.33753600  0.00000000  0.33753600  1.0
  Al  Al7  1  0.72204200  0.50000000  0.22204200  1.0
  Al  Al8  1  0.50000000  0.27795800  0.77795800  1.0
  Cr  Cr9  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr10  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr11  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr12  1  0.00000000  0.50000000  0.00000000  1.0

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