DyB2Rh3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025143 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

DyB2Rh3

MP-ID

mp-1025143

Elements

Sites

Density

10.4308

g/cm³

Volume

78.46

Å³

Cell a

3.1459

Cell b

5.3656

Cell c

5.3667

α Angle

60.01

β Angle

90.00

γ Angle

90.01

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
19.09	4.6481	4.8	(0,0,0,1)
19.10	4.6471	9.6	(0,1,-1,0)
28.37	3.1459	21.0	(1,0,-1,0)
33.39	2.6834	6.8	(0,1,-1,-1)
33.40	2.6828	3.4	(0,2,-2,1)
34.42	2.6053	83.5	(1,0,-1,1)
34.42	2.6052	83.5	(1,-1,0,-1)
34.43	2.6050	83.4	(1,1,-2,0)
38.75	2.3240	100.0	(0,0,0,2)
38.75	2.3235	99.9	(0,2,-2,0)
38.75	2.3235	99.9	(0,2,-2,2)
44.37	2.0416	48.5	(1,-1,0,-2)
44.37	2.0415	48.5	(1,1,-2,-1)
44.38	2.0414	24.3	(1,-2,1,-1)
44.38	2.0412	24.3	(1,2,-3,1)
48.71	1.8693	6.1	(1,0,-1,-2)
48.71	1.8693	6.1	(1,0,-1,2)
48.72	1.8691	12.2	(1,-2,1,0)
48.72	1.8690	6.1	(1,2,-3,0)
48.72	1.8690	6.1	(1,2,-3,2)
58.70	1.5730	32.0	(2,0,-2,0)
59.69	1.5490	1.2	(0,3,-3,0)
60.35	1.5338	16.6	(1,-1,0,-3)
60.35	1.5338	8.3	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.70210

eV/atom

Energy/atom

-7.38045

eV/atom

Energy above Hull

0.0060

eV/atom

Uncorrected Energy

-20.6339

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

1.7059

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.9650

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3750

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmgkb aaadstfp aaaegwqd aaaeuqoi aaafbvzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025143

Reference Citation

The crystal structure and related material properties of DyB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1025143, 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_DyB2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14592083
_cell_length_b   5.36557374
_cell_length_c   5.36674409
_cell_angle_alpha   60.00721986
_cell_angle_beta   90.00256445
_cell_angle_gamma   90.00511932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyB2Rh3
_chemical_formula_sum   'Dy1 B2 Rh3'
_cell_volume   78.45796938
_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  0.50000000  0.50000000  -0.00000000  1.0
  B  B1  1  0.50000000  0.16666708  0.66666385  1.0
  B  B2  1  0.50000000  0.83333292  0.33333615  1.0
  Rh  Rh3  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh4  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  -0.00000000  1.0

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