DyEr(Be12Cu)2

高熵材料 HEA

MP-ID: mp-3294260 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

DyEr(Be12Cu)2

MP-ID

mp-3294260

Elements

Sites

Density

4.1268

g/cm³

Volume

270.86

Å³

Cell a

7.2666

Cell b

7.3089

Cell c

7.2495

α Angle

59.88

β Angle

59.79

γ Angle

59.65

Space Group

Point Group

Crystal System

Monoclinic

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
14.89	5.9499	13.3	(0,1,0)
14.89	5.9498	13.3	(1,1,1)
14.99	5.9097	1.7	(1,0,0)
14.99	5.9097	1.7	(0,0,1)
17.21	5.1538	100.0	(1,1,0)
17.29	5.1297	58.9	(0,1,1)
17.31	5.1223	18.2	(1,0,1)
24.36	3.6544	57.2	(1,2,1)
24.50	3.6331	17.9	(0,1,-1)
24.50	3.6331	17.9	(2,1,1)
24.56	3.6247	33.3	(1,-1,0)
24.56	3.6246	33.3	(1,1,2)
24.61	3.6174	15.3	(1,0,-1)
28.67	3.1135	2.8	(1,2,0)
28.67	3.1135	2.8	(2,2,1)
28.84	3.0962	1.1	(1,1,-1)
28.84	3.0962	1.1	(2,1,0)
28.86	3.0939	3.8	(1,-1,1)
28.86	3.0938	3.8	(2,1,2)
28.94	3.0857	3.5	(1,-1,-1)
28.94	3.0857	3.5	(0,1,2)
30.04	2.9750	11.1	(0,2,0)
30.04	2.9749	11.1	(2,2,2)
30.25	2.9549	36.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.21877

eV/atom

Energy/atom

-7.06563

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0656

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

0.9977

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Be · 0.857

Element Family

Alkali-AlkEarth

Solute Fraction

0.143

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

7.3894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1267

smaller = more stable mixing

VEC

3.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294260

Reference Citation

The crystal structure and related material properties of DyEr(Be12Cu)2 were obtained from the Materials Project database (MP-ID: mp-3294260, 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_DyEr(Be12Cu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26655394
_cell_length_b   7.30892834
_cell_length_c   7.24945781
_cell_angle_alpha   59.88392123
_cell_angle_beta   59.78881526
_cell_angle_gamma   59.65256167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyEr(Be12Cu)2
_chemical_formula_sum   'Dy1 Er1 Be24 Cu2'
_cell_volume   270.86060674
_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  0.25180555  0.24819600  0.25179757  1.0
  Er  Er1  1  0.74832056  0.75168298  0.74832145  1.0
  Be  Be2  1  0.50001282  0.49997416  0.50004967  1.0
  Be  Be3  1  0.00001916  0.99998782  0.00001219  1.0
  Be  Be4  1  0.56584283  0.79161921  0.43433613  1.0
  Be  Be5  1  0.43434063  0.20817925  0.56586781  1.0
  Be  Be6  1  0.29062341  0.93676278  0.70969209  1.0
  Be  Be7  1  0.70970594  0.06291979  0.29061709  1.0
  Be  Be8  1  0.93051433  0.28073168  0.06928606  1.0
  Be  Be9  1  0.06929163  0.71945093  0.93051716  1.0
  Be  Be10  1  0.20807615  0.79827169  0.55852009  1.0
  Be  Be11  1  0.79177716  0.20140928  0.44176697  1.0
  Be  Be12  1  0.44172536  0.56507805  0.79178557  1.0
  Be  Be13  1  0.55855509  0.43510858  0.20806958  1.0
  Be  Be14  1  0.71120005  0.28702490  0.93664858  1.0
  Be  Be15  1  0.28912686  0.71310000  0.06322767  1.0
  Be  Be16  1  0.06326070  0.93447415  0.28910847  1.0
  Be  Be17  1  0.93662861  0.06515023  0.71123145  1.0
  Be  Be18  1  0.56461980  0.20831801  0.79154675  1.0
  Be  Be19  1  0.43563962  0.79145480  0.20813911  1.0
  Be  Be20  1  0.79150259  0.43552954  0.56466101  1.0
  Be  Be21  1  0.20819152  0.56475880  0.43559780  1.0
  Be  Be22  1  0.93744981  0.71133133  0.28912975  1.0
  Be  Be23  1  0.06236476  0.28878812  0.71104348  1.0
  Be  Be24  1  0.28912345  0.06210638  0.93745281  1.0
  Be  Be25  1  0.71104393  0.93781343  0.06236090  1.0
  Cu  Cu26  1  0.80303331  0.55810300  0.19619880  1.0
  Cu  Cu27  1  0.19620538  0.44267411  0.80301495  1.0

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