Yb5Ce3(Si4W3)4

高熵材料 HEA

MP-ID: mp-3293618 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb5Ce3(Si4W3)4

MP-ID

mp-3293618

Elements

Sites

Density

10.8441

g/cm³

Volume

603.48

Å³

Cell a

6.7323

Cell b

6.9396

Cell c

12.9173

α Angle

89.99

β Angle

89.92

γ Angle

90.10

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
6.84	12.9172	1.6	(0,0,1)
13.71	6.4586	19.3	(0,0,2)
14.49	6.1136	31.2	(0,1,1)
14.49	6.1128	26.4	(0,1,-1)
18.34	4.8364	4.1	(1,-1,0)
18.38	4.8277	3.6	(1,1,0)
19.59	4.5306	2.1	(1,-1,1)
19.61	4.5280	2.8	(1,-1,-1)
19.62	4.5238	2.5	(1,1,1)
19.64	4.5206	4.4	(1,1,-1)
22.96	3.8729	21.6	(1,-1,2)
22.98	3.8697	17.5	(1,-1,-2)
22.99	3.8689	17.3	(1,1,2)
23.01	3.8648	22.2	(1,1,-2)
24.33	3.6590	2.7	(0,1,3)
24.33	3.6584	2.7	(0,1,-3)
25.67	3.4698	13.6	(0,2,0)
26.48	3.3661	1.2	(2,0,0)
27.37	3.2584	1.6	(2,0,1)
27.39	3.2563	3.1	(2,0,-1)
27.62	3.2293	81.5	(0,0,4)
27.73	3.2173	36.7	(1,-1,3)
27.75	3.2151	31.4	(1,1,3)
27.75	3.2146	34.7	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.50055

eV/atom

Energy/atom

-29.16618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1662

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

1.9187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8770

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.0068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.302%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4578

smaller = more stable mixing

VEC

5.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.172

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293618

Reference Citation

The crystal structure and related material properties of Yb5Ce3(Si4W3)4 were obtained from the Materials Project database (MP-ID: mp-3293618, 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_Yb5Ce3(Si4W3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73226615
_cell_length_b   6.93955521
_cell_length_c   12.91724930
_cell_angle_alpha   89.99036763
_cell_angle_beta   89.92254853
_cell_angle_gamma   90.10228182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Ce3(Si4W3)4
_chemical_formula_sum   'Yb5 Ce3 Si16 W12'
_cell_volume   603.47857758
_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  0.49814231  0.66445108  0.58959024  1.0
  Yb  Yb1  1  0.99746157  0.83548794  0.90861666  1.0
  Yb  Yb2  1  0.50072295  0.33396586  0.09183152  1.0
  Yb  Yb3  1  0.00159799  0.16560190  0.40873565  1.0
  Yb  Yb4  1  0.50073528  0.33417070  0.41023752  1.0
  Ce  Ce5  1  0.99740980  0.16904646  0.09466622  1.0
  Ce  Ce6  1  0.50113946  0.66585429  0.90705983  1.0
  Ce  Ce7  1  0.00201599  0.83416101  0.59079336  1.0
  Si  Si8  1  0.65741469  0.96002299  0.45247719  1.0
  Si  Si9  1  0.15906892  0.54531102  0.04606177  1.0
  Si  Si10  1  0.34045346  0.04418146  0.95323620  1.0
  Si  Si11  1  0.83981003  0.45565817  0.54527538  1.0
  Si  Si12  1  0.34577890  0.04210558  0.54632771  1.0
  Si  Si13  1  0.84335374  0.45977761  0.95341268  1.0
  Si  Si14  1  0.65729785  0.95881222  0.04545561  1.0
  Si  Si15  1  0.15957053  0.53744947  0.45357306  1.0
  Si  Si16  1  0.46362073  0.37040109  0.74707350  1.0
  Si  Si17  1  0.96374737  0.12840637  0.75150192  1.0
  Si  Si18  1  0.53516281  0.62417006  0.25028352  1.0
  Si  Si19  1  0.03721876  0.87440130  0.25119908  1.0
  Si  Si20  1  0.69803106  0.87204982  0.74934493  1.0
  Si  Si21  1  0.19847756  0.62772884  0.74901009  1.0
  Si  Si22  1  0.30379227  0.12918882  0.25294025  1.0
  Si  Si23  1  0.79682670  0.37194666  0.25269471  1.0
  W  W24  1  0.66945309  0.16726470  0.62654814  1.0
  W  W25  1  0.16742275  0.33302522  0.87354253  1.0
  W  W26  1  0.33344011  0.83112638  0.12658043  1.0
  W  W27  1  0.83556107  0.67077555  0.37341164  1.0
  W  W28  1  0.33446285  0.82833456  0.37400384  1.0
  W  W29  1  0.83400204  0.66766218  0.12651772  1.0
  W  W30  1  0.66568953  0.16843288  0.87434060  1.0
  W  W31  1  0.16427322  0.33103360  0.62562662  1.0
  W  W32  1  0.83715447  0.49614336  0.74885563  1.0
  W  W33  1  0.33639233  0.00306492  0.75035452  1.0
  W  W34  1  0.16142441  0.50737686  0.24942349  1.0
  W  W35  1  0.66187541  0.99141210  0.24939323  1.0

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