Yb4Si8Tc5W

High-Entropy Materials HEA

MP-ID: mp-3296484 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb4Si8Tc5W

MP-ID

mp-3296484

Elements

Sites

Density

9.2615

g/cm³

Volume

285.20

Å³

Cell a

6.7467

Cell b

6.6614

Cell c

6.7298

α Angle

70.56

β Angle

90.12

γ Angle

90.56

Space Group

Point Group

Crystal System

Triclinic

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
13.12	6.7464	5.2	(1,0,0)
13.95	6.3462	6.9	(0,0,1)
14.10	6.2814	5.6	(0,1,0)
16.22	5.4654	4.4	(0,1,1)
19.19	4.6252	5.3	(1,0,1)
19.21	4.6198	3.2	(1,0,-1)
19.21	4.6193	1.4	(1,-1,0)
19.40	4.5754	12.5	(1,1,0)
20.84	4.2620	9.5	(1,-1,-1)
20.99	4.2316	5.0	(1,1,1)
23.00	3.8670	1.6	(0,1,-1)
26.42	3.3732	12.0	(2,0,0)
26.49	3.3646	21.9	(1,-1,1)
26.65	3.3454	19.5	(1,1,-1)
27.17	3.2824	22.9	(0,2,1)
28.12	3.1731	56.4	(0,0,2)
28.42	3.1407	8.9	(0,2,0)
29.95	2.9837	39.4	(2,-1,0)
29.99	2.9800	3.9	(2,0,1)
30.02	2.9771	13.3	(2,0,-1)
30.03	2.9762	4.2	(1,-1,-2)
30.12	2.9672	13.9	(1,1,2)
30.17	2.9626	43.2	(1,-2,-1)
30.19	2.9600	36.8	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.73659

eV/atom

Energy/atom

-22.81985

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8199

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

0.9975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0099

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0686

J/mol·K

Ω Parameter

6.3676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3617

smaller = more stable mixing

VEC

6.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8736

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296484

Reference Citation

The crystal structure and related material properties of Yb4Si8Tc5W were obtained from the Materials Project database (MP-ID: mp-3296484, 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_Yb4Si8Tc5W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74673212
_cell_length_b   6.66136199
_cell_length_c   6.72982718
_cell_angle_alpha   70.56112930
_cell_angle_beta   90.12231321
_cell_angle_gamma   90.55819542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Si8Tc5W
_chemical_formula_sum   'Yb4 Si8 Tc5 W1'
_cell_volume   285.20022157
_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
  Yb  Yb0  1  0.33615661  0.55617642  0.81623031  1.0
  Yb  Yb1  1  0.83926767  0.94269107  0.18090070  1.0
  Yb  Yb2  1  0.66105459  0.44459093  0.18420056  1.0
  Yb  Yb3  1  0.16198174  0.05601605  0.81831005  1.0
  Si  Si4  1  0.54687439  0.87321107  0.90604026  1.0
  Si  Si5  1  0.04644383  0.61775133  0.10236671  1.0
  Si  Si6  1  0.45537905  0.11877466  0.10251675  1.0
  Si  Si7  1  0.95349495  0.37889774  0.90389503  1.0
  Si  Si8  1  0.13776732  0.86648893  0.49804770  1.0
  Si  Si9  1  0.63587633  0.63832966  0.50326991  1.0
  Si  Si10  1  0.87124296  0.12824008  0.49713355  1.0
  Si  Si11  1  0.35584883  0.37364748  0.49419286  1.0
  Tc  Tc12  1  0.49986432  0.01050436  0.50311415  1.0
  Tc  Tc13  1  0.99720098  0.49579427  0.50123426  1.0
  Tc  Tc14  1  0.83921771  0.75415578  0.75673254  1.0
  Tc  Tc15  1  0.33800006  0.74783898  0.24588361  1.0
  Tc  Tc16  1  0.16136533  0.24527281  0.24590159  1.0
  W  W17  1  0.66296331  0.25161739  0.74002745  1.0

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