YSb3F15

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047553 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

YSb3F15

MP-ID

mp-1047553

Elements

Sites

Density

3.6118

g/cm³

Volume

679.66

Å³

Cell a

11.3608

Cell b

5.8430

Cell c

10.5748

α Angle

75.52

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.64	10.2387	3.1	(0,0,1)
11.64	7.6057	1.7	(1,0,1)
15.60	5.6804	38.0	(2,0,0)
15.66	5.6573	1.8	(0,1,0)
15.89	5.5772	69.8	(0,1,1)
17.51	5.0642	38.2	(1,1,0)
17.86	4.9672	2.7	(2,0,1)
19.01	4.6674	3.3	(1,0,2)
19.74	4.4984	12.6	(0,1,-1)
21.24	4.1824	10.5	(1,1,-1)
21.75	4.0866	24.2	(1,1,2)
22.34	3.9797	100.0	(2,1,1)
23.39	3.8029	14.0	(2,0,2)
25.07	3.5518	28.8	(3,0,1)
25.25	3.5265	1.7	(2,1,-1)
25.68	3.4685	1.4	(2,1,2)
26.11	3.4129	35.9	(0,0,3)
26.24	3.3967	20.4	(0,1,-2)
27.28	3.2686	7.3	(1,0,3)
27.41	3.2544	1.0	(1,1,-2)
28.07	3.1792	2.2	(1,1,3)
28.36	3.1470	1.3	(3,1,0)
29.34	3.0445	13.8	(3,0,2)
30.56	2.9255	8.8	(2,0,3)

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Energy Properties

Formation Energy/atom

-2.82010

eV/atom

Energy/atom

-5.32614

eV/atom

Energy above Hull

0.2077

eV/atom

Uncorrected Energy

-4.9614

eV/atom

Volume/atom

17.89

Å³

c/a Ratio

0.9308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.789

Element Family

Metalloid-Nonmetal

Solute Fraction

0.211

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6330

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.2631

J/mol·K

Ω Parameter

1.1821

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8869

smaller = more stable mixing

VEC

4.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.245

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5762

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.545

Family

F-rich Multi-Component

Matrix Element

F · 0.789

Related Tasks

Related computation task IDs (2)

aaachprw aaaczhze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047553

Reference Citation

The crystal structure and related material properties of YSb3F15 were obtained from the Materials Project database (MP-ID: mp-1047553, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YSb3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.36077600
_cell_length_b   5.84300900
_cell_length_c   10.57475852
_cell_angle_alpha   75.51735428
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSb3F15
_chemical_formula_sum   'Y2 Sb6 F30'
_cell_volume   679.65826169
_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
  Y  Y0  1  0.25000000  0.75773000  0.71823100  1.0
  Y  Y1  1  0.75000000  0.24227000  0.28176900  1.0
  Sb  Sb2  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb3  1  0.43559200  0.62204400  0.34552200  1.0
  Sb  Sb4  1  0.56440800  0.37795600  0.65447800  1.0
  Sb  Sb5  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb6  1  0.06440800  0.62204400  0.34552200  1.0
  Sb  Sb7  1  0.93559200  0.37795600  0.65447800  1.0
  F  F8  1  0.25000000  0.66245500  0.91244600  1.0
  F  F9  1  0.25000000  0.54627000  0.32458100  1.0
  F  F10  1  0.25000000  0.11412700  0.65792400  1.0
  F  F11  1  0.75000000  0.33754500  0.08755400  1.0
  F  F12  1  0.75000000  0.88587300  0.34207600  1.0
  F  F13  1  0.75000000  0.45373000  0.67541900  1.0
  F  F14  1  0.61108900  0.22831400  0.89862800  1.0
  F  F15  1  0.56912300  0.97956700  0.17146700  1.0
  F  F16  1  0.58161600  0.63917400  0.48678200  1.0
  F  F17  1  0.38891100  0.77168600  0.10137200  1.0
  F  F18  1  0.41838400  0.36082600  0.51321800  1.0
  F  F19  1  0.43087700  0.02043300  0.82853300  1.0
  F  F20  1  0.90363500  0.74997200  0.97731400  1.0
  F  F21  1  0.92679600  0.39929400  0.30095100  1.0
  F  F22  1  0.87688000  0.13624000  0.57081600  1.0
  F  F23  1  0.09636500  0.25002800  0.02268600  1.0
  F  F24  1  0.12312000  0.86376000  0.42918400  1.0
  F  F25  1  0.07320400  0.60070600  0.69904900  1.0
  F  F26  1  0.40363500  0.25002800  0.02268600  1.0
  F  F27  1  0.37688000  0.86376000  0.42918400  1.0
  F  F28  1  0.42679600  0.60070600  0.69904900  1.0
  F  F29  1  0.59636500  0.74997200  0.97731400  1.0
  F  F30  1  0.57320400  0.39929400  0.30095100  1.0
  F  F31  1  0.62312000  0.13624000  0.57081600  1.0
  F  F32  1  0.88891100  0.22831400  0.89862800  1.0
  F  F33  1  0.93087700  0.97956700  0.17146700  1.0
  F  F34  1  0.91838400  0.63917400  0.48678200  1.0
  F  F35  1  0.11108900  0.77168600  0.10137200  1.0
  F  F36  1  0.08161600  0.36082600  0.51321800  1.0
  F  F37  1  0.06912300  0.02043300  0.82853300  1.0

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