YbCuSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8124 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbCuSi

MP-ID

mp-8124

Elements

Sites

Density

8.3698

g/cm³

Volume

105.02

Å³

Cell a

4.0797

Cell b

4.0797

Cell c

7.2859

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
24.43	3.6429	4.4	(0,0,0,2)
25.21	3.5331	24.0	(1,0,-1,0)
25.21	3.5331	12.0	(1,-1,0,0)
28.07	3.1791	4.7	(1,0,-1,1)
35.39	2.5362	100.0	(1,0,-1,2)
44.41	2.0399	13.1	(1,1,-2,0)
44.41	2.0399	26.3	(2,-1,-1,0)
45.31	2.0014	1.3	(1,0,-1,3)
50.08	1.8215	9.2	(0,0,0,4)
51.33	1.7798	1.4	(1,1,-2,2)
51.33	1.7798	2.8	(2,-1,-1,2)
51.75	1.7666	3.6	(2,0,-2,0)
51.75	1.7666	1.8	(2,-2,0,0)
56.87	1.6190	8.2	(1,0,-1,4)
58.02	1.5895	15.9	(2,0,-2,2)
58.02	1.5895	7.9	(2,-2,0,2)
69.14	1.3587	20.6	(2,-1,-1,4)
70.52	1.3354	4.4	(3,-1,-2,0)
74.88	1.2681	3.7	(2,0,-2,4)
75.88	1.2538	21.5	(3,-1,-2,2)
81.78	1.1777	4.3	(3,0,-3,0)
81.78	1.1777	2.2	(3,-3,0,0)
84.34	1.1484	8.3	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.72846

eV/atom

Energy/atom

-19.44511

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4451

eV/atom

Volume/atom

17.50

Å³

c/a Ratio

1.7859

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

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

1.4934

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3771

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmsi aaadslyv aaaeulal aaafsqyt aaahbavf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8124

Reference Citation

The crystal structure and related material properties of YbCuSi were obtained from the Materials Project database (MP-ID: mp-8124, 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_YbCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07970573
_cell_length_b   4.07970573
_cell_length_c   7.28587244
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCuSi
_chemical_formula_sum   'Yb2 Cu2 Si2'
_cell_volume   105.01948631
_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  0.00000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.25000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.75000000  1.0
  Si  Si5  1  0.33333300  0.66666700  0.25000000  1.0

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