PmDyCu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-983426 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmDyCu2

MP-ID

mp-983426

Elements

Sites

Density

8.4857

g/cm³

Volume

85.04

Å³

Cell a

4.9361

Cell b

4.9361

Cell c

4.9361

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
25.52	3.4904	35.4	(1,1,0)
36.40	2.4681	100.0	(1,0,-1)
36.40	2.4680	100.0	(2,1,1)
44.98	2.0152	8.0	(2,0,0)
44.99	2.0151	2.7	(2,2,2)
52.43	1.7452	23.1	(2,0,2)
52.43	1.7452	11.5	(2,2,0)
59.19	1.5610	1.3	(1,-2,-1)
59.19	1.5610	6.3	(2,1,-1)
59.19	1.5609	6.3	(3,1,2)
59.19	1.5609	1.3	(3,2,1)
65.51	1.4250	17.4	(2,-1,-1)
65.51	1.4249	34.7	(3,1,0)
65.51	1.4249	17.4	(3,3,2)
77.32	1.2340	3.6	(2,-2,0)
77.32	1.2340	7.1	(2,0,-2)
77.32	1.2340	10.7	(4,2,2)
83.00	1.1635	3.1	(3,0,-1)
83.00	1.1635	3.1	(3,3,0)
83.00	1.1634	1.0	(4,3,3)
88.61	1.1038	12.9	(3,-1,2)
88.61	1.1038	2.6	(3,2,-1)
88.61	1.1038	10.3	(4,1,3)
88.61	1.1038	5.2	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.20710

eV/atom

Energy/atom

-21.01110

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-21.0111

eV/atom

Volume/atom

21.26

Å³

c/a Ratio

1.0000

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

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3639

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnvee aaadumiq aaaeksbq aaaesgft aaafjdis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983426

Reference Citation

The crystal structure and related material properties of PmDyCu2 were obtained from the Materials Project database (MP-ID: mp-983426, 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_PmDyCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93608183
_cell_length_b   4.93608199
_cell_length_c   4.93608200
_cell_angle_alpha   60.00121464
_cell_angle_beta   60.00121492
_cell_angle_gamma   60.00121795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmDyCu2
_chemical_formula_sum   'Pm1 Dy1 Cu2'
_cell_volume   85.04407366
_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
  Pm  Pm0  1  0.75000075  0.75000074  0.75000072  1.0
  Dy  Dy1  1  0.25000005  0.25000007  0.25000007  1.0
  Cu  Cu2  1  0.49999900  0.49999920  0.49999908  1.0
  Cu  Cu3  1  0.00000020  -0.00000001  0.00000012  1.0

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