Y(BRu)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10138 · Space group: I4_1/acd (#142)

Materials Project API

Basic Information

Formula

Y(BRu)4

MP-ID

mp-10138

Elements

Sites

Density

8.4166

g/cm³

Volume

423.34

Å³

Cell a

9.2097

Cell b

9.2097

Cell c

9.2097

α Angle

131.96

β Angle

131.96

γ Angle

70.29

Space Group

I4_1/acd

Point Group

4/mmm

Crystal System

Tetragonal

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
20.49	4.3351	10.0	(1,1,0)
23.63	3.7654	5.2	(2,2,-2)
23.73	3.7488	2.9	(1,-1,1)
26.56	3.3560	6.8	(2,0,0)
27.25	3.2729	9.4	(1,0,1)
32.10	2.7884	96.4	(2,1,0)
33.74	2.6567	11.4	(3,1,-1)
33.81	2.6508	4.0	(0,0,2)
39.73	2.2688	40.8	(3,3,-2)
39.86	2.2615	100.0	(2,0,1)
40.25	2.2408	58.7	(3,2,-1)
41.67	2.1676	5.4	(2,2,0)
43.38	2.0858	2.2	(4,2,-2)
43.96	2.0599	18.4	(1,0,2)
45.19	2.0064	5.7	(3,1,0)
47.32	1.9212	14.1	(2,1,1)
48.34	1.8827	12.8	(4,4,-4)
48.57	1.8744	20.1	(2,-2,2)
50.39	1.8109	3.8	(4,3,-2)
50.56	1.8053	5.3	(2,-1,2)
53.14	1.7237	3.5	(4,2,-1)
53.24	1.7205	2.1	(1,1,2)
53.55	1.7113	10.2	(3,2,0)
54.54	1.6824	5.2	(5,3,-3)

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Energy Properties

Formation Energy/atom

-0.48779

eV/atom

Energy/atom

-8.30159

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.3016

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0322

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.7587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.404

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoiml aaadvqoz aaadzjnd aaaeqbqm aaafbgqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10138

Reference Citation

The crystal structure and related material properties of Y(BRu)4 were obtained from the Materials Project database (MP-ID: mp-10138, 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_Y(BRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20973788
_cell_length_b   9.20973788
_cell_length_c   9.20973788
_cell_angle_alpha   131.96063360
_cell_angle_beta   131.96063360
_cell_angle_gamma   70.29120894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(BRu)4
_chemical_formula_sum   'Y4 B16 Ru16'
_cell_volume   423.33865477
_cell_formula_units_Z   4
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
  Y  Y0  1  0.75000000  0.75000000  0.00000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.00000000  0.50000000  0.50000000  1.0
  Y  Y3  1  0.25000000  0.25000000  0.00000000  1.0
  B  B4  1  0.02794100  0.50033600  0.19131600  1.0
  B  B5  1  0.66337500  0.19098000  0.19131600  1.0
  B  B6  1  0.99966400  0.47205900  0.80868400  1.0
  B  B7  1  0.22205900  0.91337500  0.97239500  1.0
  B  B8  1  0.94098000  0.24966400  0.02760500  1.0
  B  B9  1  0.25033600  0.55902000  0.97239500  1.0
  B  B10  1  0.58662500  0.27794100  0.02760500  1.0
  B  B11  1  0.30902000  0.83662500  0.80868400  1.0
  B  B12  1  0.72205900  0.74966400  0.30868400  1.0
  B  B13  1  0.08662500  0.05902000  0.30868400  1.0
  B  B14  1  0.75033600  0.77794100  0.69131600  1.0
  B  B15  1  0.52794100  0.33662500  0.52760500  1.0
  B  B16  1  0.80902000  0.00033600  0.47239500  1.0
  B  B17  1  0.49966400  0.69098000  0.52760500  1.0
  B  B18  1  0.16337500  0.97205900  0.47239500  1.0
  B  B19  1  0.44098000  0.41337500  0.69131600  1.0
  Ru  Ru20  1  0.83621200  0.30370500  0.76351200  1.0
  Ru  Ru21  1  0.42730000  0.95980700  0.76351200  1.0
  Ru  Ru22  1  0.19629500  0.66378800  0.23648800  1.0
  Ru  Ru23  1  0.41378800  0.67730000  0.96749300  1.0
  Ru  Ru24  1  0.70980700  0.44629500  0.03250700  1.0
  Ru  Ru25  1  0.05370500  0.79019300  0.96749300  1.0
  Ru  Ru26  1  0.82270000  0.08621200  0.03250700  1.0
  Ru  Ru27  1  0.54019300  0.07270000  0.23648800  1.0
  Ru  Ru28  1  0.91378800  0.94629500  0.73648800  1.0
  Ru  Ru29  1  0.32270000  0.29019300  0.73648800  1.0
  Ru  Ru30  1  0.55370500  0.58621200  0.26351200  1.0
  Ru  Ru31  1  0.33621200  0.57270000  0.53250700  1.0
  Ru  Ru32  1  0.04019300  0.80370500  0.46749300  1.0
  Ru  Ru33  1  0.69629500  0.45980700  0.53250700  1.0
  Ru  Ru34  1  0.92730000  0.16378800  0.46749300  1.0
  Ru  Ru35  1  0.20980700  0.17730000  0.26351200  1.0

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