YbB2IrRu

高熵材料 HEA

MP-ID: mp-3251401 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

YbB2IrRu

MP-ID

mp-3251401

Elements

Sites

Density

11.2896

g/cm³

Volume

143.54

Å³

Cell a

6.8145

Cell b

5.9624

Cell c

5.5000

α Angle

72.83

β Angle

56.72

γ Angle

50.45

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

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
19.37	4.5814	5.2	(1,0,0)
19.37	4.5814	5.2	(1,1,1)
26.33	3.3850	23.4	(2,1,1)
31.63	2.8289	78.5	(2,1,0)
31.63	2.8289	26.2	(1,2,0)
33.77	2.6542	8.4	(1,0,-1)
33.77	2.6542	8.4	(1,2,1)
34.13	2.6272	1.6	(2,1,2)
34.97	2.5657	100.0	(1,1,2)
35.29	2.5431	2.4	(2,2,0)
39.75	2.2676	36.6	(2,0,2)
42.62	2.1215	12.8	(3,1,1)
42.62	2.1215	25.7	(3,2,2)
42.62	2.1215	12.8	(0,2,-1)
48.11	1.8912	5.0	(3,2,0)
48.11	1.8912	15.0	(2,2,-1)
50.53	1.8062	4.0	(3,1,0)
50.53	1.8062	1.3	(1,3,0)
52.71	1.7367	12.6	(2,0,-1)
52.71	1.7367	12.6	(2,3,2)
53.12	1.7241	6.0	(3,0,1)
53.12	1.7241	2.0	(1,-2,1)
56.49	1.6291	3.5	(4,2,1)
56.49	1.6291	7.0	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.74665

eV/atom

Energy/atom

-26.54784

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5478

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.8071

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.7572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4142

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcztx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251401

Reference Citation

The crystal structure and related material properties of YbB2IrRu were obtained from the Materials Project database (MP-ID: mp-3251401, 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_YbB2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81449266
_cell_length_b   5.96234572
_cell_length_c   5.49994862
_cell_angle_alpha   72.82959054
_cell_angle_beta   56.71543885
_cell_angle_gamma   50.45496225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbB2IrRu
_chemical_formula_sum   'Yb2 B4 Ir2 Ru2'
_cell_volume   143.54115215
_cell_formula_units_Z   2
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  0.74966088  0.74966088  0.75033912  1.0
  Yb  Yb1  1  0.49966088  0.49966088  0.50033912  1.0
  B  B2  1  0.06681313  0.43280393  0.06849746  1.0
  B  B3  1  0.81811452  0.18150254  0.81719607  1.0
  B  B4  1  0.43280393  0.06681313  0.43188548  1.0
  B  B5  1  0.18150254  0.81811452  0.18318687  1.0
  Ir  Ir6  1  0.86641447  0.86641447  0.13358553  1.0
  Ir  Ir7  1  0.11641447  0.11641447  0.38358553  1.0
  Ru  Ru8  1  0.38430659  0.38430659  0.11569341  1.0
  Ru  Ru9  1  0.13430659  0.13430659  0.86569341  1.0

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