Dy5Hf3(ReB6)4

高熵材料 HEA

MP-ID: mp-3293624 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy5Hf3(ReB6)4

MP-ID

mp-3293624

Elements

Sites

Density

10.5000

g/cm³

Volume

372.00

Å³

Cell a

3.6124

Cell b

9.0215

Cell c

11.4150

α Angle

89.97

β Angle

90.00

γ Angle

90.00

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
15.53	5.7075	4.2	(0,0,2)
18.39	4.8242	1.7	(0,1,2)
18.40	4.8223	2.0	(0,1,-2)
24.64	3.6124	100.0	(1,0,0)
29.26	3.0524	1.4	(1,0,2)
30.73	2.9091	16.0	(0,2,3)
30.74	2.9083	16.1	(0,3,1)
30.75	2.9078	14.8	(0,2,-3)
30.75	2.9076	17.6	(0,3,-1)
31.35	2.8537	19.3	(0,0,4)
32.91	2.7212	14.5	(0,1,4)
32.92	2.7205	14.6	(0,1,-4)
33.68	2.6610	12.0	(0,3,2)
33.69	2.6600	11.6	(0,3,-2)
38.14	2.3598	6.5	(0,3,3)
38.15	2.3588	8.0	(0,3,-3)
39.78	2.2657	19.2	(1,2,3)
39.79	2.2654	19.2	(1,3,1)
39.80	2.2651	17.8	(1,2,-3)
39.80	2.2651	20.9	(1,3,-1)
39.97	2.2554	4.0	(0,4,0)
40.27	2.2393	23.6	(1,0,4)
40.77	2.2135	2.5	(0,1,5)
40.77	2.2130	1.9	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.80833

eV/atom

Energy/atom

-19.73384

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7338

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

3.1600

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

1.7346

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3235

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.418

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293624

Reference Citation

The crystal structure and related material properties of Dy5Hf3(ReB6)4 were obtained from the Materials Project database (MP-ID: mp-3293624, 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_Dy5Hf3(ReB6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61237058
_cell_length_b   9.02152286
_cell_length_c   11.41494619
_cell_angle_alpha   89.97489908
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Hf3(ReB6)4
_chemical_formula_sum   'Dy5 Hf3 Re4 B24'
_cell_volume   372.00260183
_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  0.32221867  0.41356852  1.0
  Dy  Dy1  1  0.00000000  0.67734644  0.58622590  1.0
  Dy  Dy2  1  0.00000000  0.82184724  0.08560804  1.0
  Dy  Dy3  1  0.00000000  0.17876740  0.91447560  1.0
  Dy  Dy4  1  0.00000000  0.94456036  0.37266152  1.0
  Hf  Hf5  1  0.00000000  0.05640783  0.63065799  1.0
  Hf  Hf6  1  0.00000000  0.44482371  0.12618453  1.0
  Hf  Hf7  1  0.00000000  0.55552069  0.87282881  1.0
  Re  Re8  1  0.00000000  0.63515140  0.31642500  1.0
  Re  Re9  1  0.00000000  0.35993368  0.68382091  1.0
  Re  Re10  1  0.00000000  0.14465628  0.17832986  1.0
  Re  Re11  1  0.00000000  0.85910758  0.81911480  1.0
  B  B12  1  0.50000000  0.55156238  0.43223407  1.0
  B  B13  1  0.50000000  0.44480746  0.56797125  1.0
  B  B14  1  0.50000000  0.05532133  0.06621443  1.0
  B  B15  1  0.50000000  0.94570307  0.93288605  1.0
  B  B16  1  0.50000000  0.74736767  0.41728544  1.0
  B  B17  1  0.50000000  0.24784180  0.58351365  1.0
  B  B18  1  0.50000000  0.25375291  0.08061330  1.0
  B  B19  1  0.50000000  0.74749896  0.91835692  1.0
  B  B20  1  0.50000000  0.79137777  0.26357549  1.0
  B  B21  1  0.50000000  0.20565403  0.73637591  1.0
  B  B22  1  0.50000000  0.29557274  0.23333020  1.0
  B  B23  1  0.50000000  0.70543808  0.76525541  1.0
  B  B24  1  0.50000000  0.62848350  0.18253873  1.0
  B  B25  1  0.50000000  0.37089588  0.81722289  1.0
  B  B26  1  0.50000000  0.13303822  0.31414003  1.0
  B  B27  1  0.50000000  0.87000433  0.68434330  1.0
  B  B28  1  0.50000000  0.98409409  0.21143979  1.0
  B  B29  1  0.50000000  0.01794642  0.78700019  1.0
  B  B30  1  0.50000000  0.48045258  0.28513081  1.0
  B  B31  1  0.50000000  0.51852016  0.71409107  1.0
  B  B32  1  0.50000000  0.60014562  0.02632882  1.0
  B  B33  1  0.50000000  0.40104277  0.97242112  1.0
  B  B34  1  0.50000000  0.10303876  0.47670880  1.0
  B  B35  1  0.50000000  0.90009817  0.53111684  1.0

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