Y10In3SiBi4

高熵材料 HEA

MP-ID: mp-3294208 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Y10In3SiBi4

MP-ID

mp-3294208

Elements

Sites

Density

6.6810

g/cm³

Volume

521.33

Å³

Cell a

8.8084

Cell b

8.8084

Cell c

8.1796

α Angle

89.99

β Angle

89.99

γ Angle

124.77

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
10.82	8.1796	2.9	(0,0,0,1)
11.34	7.8049	13.6	(1,-1,0,0)
12.23	7.2358	2.4	(0,1,-1,0)
12.23	7.2358	2.4	(1,0,-1,0)
15.69	5.6467	3.7	(1,-1,0,1)
16.35	5.4205	2.6	(0,1,-1,1)
16.35	5.4205	2.6	(1,0,-1,1)
16.36	5.4187	10.7	(1,0,-1,-1)
20.24	4.3882	2.7	(2,-1,-1,0)
21.73	4.0898	52.0	(0,0,0,2)
21.77	4.0831	49.9	(1,1,-2,0)
22.79	3.9024	4.9	(2,-2,0,0)
23.00	3.8672	68.8	(2,-1,-1,1)
23.00	3.8665	18.4	(1,-2,1,1)
23.00	3.8665	18.4	(2,-1,-1,-1)
24.36	3.6538	8.5	(1,1,-2,1)
24.37	3.6527	7.8	(1,1,-2,-1)
24.57	3.6226	59.5	(1,-1,0,2)
24.61	3.6179	59.1	(2,0,-2,0)
25.01	3.5609	3.2	(1,0,-1,2)
25.01	3.5599	3.1	(1,0,-1,-2)
25.29	3.5221	1.9	(2,-2,0,1)
26.94	3.3091	17.1	(2,0,-2,1)
26.95	3.3083	15.7	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-0.85080

eV/atom

Energy/atom

-29.38717

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3872

eV/atom

Volume/atom

28.96

Å³

c/a Ratio

0.9286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0369

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.056

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

0.4264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.030%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3532

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflci

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294208

Reference Citation

The crystal structure and related material properties of Y10In3SiBi4 were obtained from the Materials Project database (MP-ID: mp-3294208, 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_Y10In3SiBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80836421
_cell_length_b   8.80836511
_cell_length_c   8.17959886
_cell_angle_alpha   89.99035443
_cell_angle_beta   89.99035048
_cell_angle_gamma   124.76766541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10In3SiBi4
_chemical_formula_sum   'Y10 In3 Si1 Bi4'
_cell_volume   521.33258232
_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
  Y  Y0  1  0.03346871  0.28860211  0.33417859  1.0
  Y  Y1  1  0.96189310  0.70729538  0.65962427  1.0
  Y  Y2  1  0.46452113  0.19772066  0.83408141  1.0
  Y  Y3  1  0.80257741  0.54613155  0.17262684  1.0
  Y  Y4  1  0.54613155  0.80257741  0.17262684  1.0
  Y  Y5  1  0.19772066  0.46452113  0.83408141  1.0
  Y  Y6  1  0.70729538  0.96189310  0.65962427  1.0
  Y  Y7  1  0.28860211  0.03346871  0.33417859  1.0
  Y  Y8  1  0.99676839  0.99676839  0.00421858  1.0
  Y  Y9  1  0.50393931  0.50393931  0.49744295  1.0
  In  In10  1  0.36912451  0.36912451  0.12959515  1.0
  In  In11  1  0.62974154  0.62974154  0.86820576  1.0
  In  In12  1  0.13394311  0.13394311  0.63369838  1.0
  Si  Si13  1  0.86555593  0.86555593  0.36534197  1.0
  Bi  Bi14  1  0.79408269  0.20507625  0.00137082  1.0
  Bi  Bi15  1  0.20507625  0.79408269  0.00137082  1.0
  Bi  Bi16  1  0.70602173  0.29353549  0.49886617  1.0
  Bi  Bi17  1  0.29353549  0.70602173  0.49886617  1.0

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