YbFeSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072082 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

YbFeSi

MP-ID

mp-1072082

Elements

Sites

Density

8.5357

g/cm³

Volume

99.98

Å³

Cell a

4.0052

Cell b

4.0052

Cell c

6.2328

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
26.45	3.3695	100.0	(1,0,1)
28.64	3.1164	8.3	(0,0,2)
31.59	2.8321	36.2	(1,1,0)
34.79	2.5784	35.6	(1,1,1)
36.53	2.4596	48.4	(1,0,2)
43.16	2.0959	63.8	(1,1,2)
43.56	2.0776	13.5	(0,0,3)
45.28	2.0026	45.4	(2,0,0)
49.42	1.8442	4.1	(1,0,3)
53.21	1.7215	30.6	(2,1,1)
54.46	1.6847	6.0	(2,0,2)
54.80	1.6752	4.2	(1,1,3)
59.53	1.5529	23.5	(2,1,2)
64.13	1.4522	19.3	(1,0,4)
64.64	1.4418	16.3	(2,0,3)
65.97	1.4160	14.5	(2,2,0)
69.26	1.3566	3.0	(2,1,3)
72.39	1.3054	6.1	(3,0,1)
73.45	1.2892	2.6	(2,2,2)
74.99	1.2665	6.6	(3,1,0)
76.80	1.2412	6.6	(3,1,1)
77.64	1.2298	1.0	(2,0,4)
77.84	1.2272	5.4	(3,0,2)
81.95	1.1756	19.7	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.53966

eV/atom

Energy/atom

-20.44517

eV/atom

Energy above Hull

0.0501

eV/atom

Uncorrected Energy

-20.4452

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

1.5562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3618

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.356

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaacizzt aaadsmis aaaeutum aaafdeed aaahazti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072082

Reference Citation

The crystal structure and related material properties of YbFeSi were obtained from the Materials Project database (MP-ID: mp-1072082, 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_YbFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00515799
_cell_length_b   4.00515799
_cell_length_c   6.23281689
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbFeSi
_chemical_formula_sum   'Yb2 Fe2 Si2'
_cell_volume   99.98242636
_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  0.00000000  0.50000000  0.31066804  1.0
  Yb  Yb1  1  0.50000000  0.00000000  0.68933196  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.00000000  0.50000000  0.81520921  1.0
  Si  Si5  1  0.50000000  0.00000000  0.18479079  1.0

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