YbB2Rh3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025051 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YbB2Rh3

MP-ID

mp-1025051

Elements

Sites

Density

10.8028

g/cm³

Volume

77.38

Å³

Cell a

5.3376

Cell b

5.3376

Cell c

3.1361

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
19.20	4.6225	7.0	(1,0,-1,0)
28.46	3.1361	5.8	(0,0,0,1)
33.58	2.6688	4.3	(2,-1,-1,0)
34.56	2.5952	57.9	(1,0,-1,1)
34.56	2.5952	29.0	(1,-1,0,1)
38.97	2.3112	100.0	(2,0,-2,0)
44.58	2.0325	16.7	(1,1,-2,1)
44.58	2.0325	33.4	(2,-1,-1,1)
48.96	1.8606	10.2	(2,0,-2,1)
52.37	1.7471	1.3	(3,-1,-2,0)
58.90	1.5681	10.7	(0,0,0,2)
60.68	1.5263	11.5	(2,1,-3,1)
60.68	1.5263	23.0	(3,-1,-2,1)
67.76	1.3829	9.5	(3,0,-3,1)
67.76	1.3829	4.7	(3,-3,0,1)
69.53	1.3520	1.0	(2,-1,-1,2)
70.58	1.3344	6.2	(2,2,-4,0)
70.58	1.3344	12.4	(4,-2,-2,0)
72.90	1.2976	20.8	(2,0,-2,2)
72.90	1.2976	10.4	(2,-2,0,2)
77.78	1.2279	1.2	(4,-2,-2,1)
81.03	1.1867	5.0	(3,1,-4,1)
81.03	1.1867	5.0	(4,-1,-3,1)
81.03	1.1867	5.0	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

-0.78926

eV/atom

Energy/atom

-21.39439

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3944

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

0.5876

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

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

1.8775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4180

smaller = more stable mixing

VEC

7.833

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)

aaadmwlu aaadsoez aaaeuibr aaafxidb aaahbaks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025051

Reference Citation

The crystal structure and related material properties of YbB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1025051, 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_YbB2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33756485
_cell_length_b   5.33756485
_cell_length_c   3.13609561
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbB2Rh3
_chemical_formula_sum   'Yb1 B2 Rh3'
_cell_volume   77.37600382
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0
  Rh  Rh3  1  0.00000000  0.50000000  0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh5  1  0.50000000  0.00000000  0.00000000  1.0

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