Yb5Er3(Si4W3)4

高熵材料 HEA

MP-ID: mp-3293319 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb5Er3(Si4W3)4

MP-ID

mp-3293319

Elements

Sites

Density

11.2874

g/cm³

Volume

591.76

Å³

Cell a

6.6660

Cell b

6.8905

Cell c

12.8835

α Angle

89.92

β Angle

89.98

γ Angle

89.91

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
13.75	6.4417	15.0	(0,0,2)
14.57	6.0797	20.9	(0,1,1)
14.59	6.0724	22.8	(0,1,-1)
18.50	4.7948	3.0	(1,1,0)
18.53	4.7870	2.9	(1,-1,0)
19.75	4.4956	1.7	(1,1,1)
19.76	4.4918	2.4	(1,1,-1)
19.78	4.4884	2.5	(1,-1,-1)
19.79	4.4862	1.8	(1,-1,1)
23.11	3.8487	20.0	(1,1,2)
23.14	3.8439	19.5	(1,1,-2)
23.14	3.8436	19.4	(1,-1,-2)
23.16	3.8409	19.7	(1,-1,2)
24.41	3.6470	5.7	(0,1,3)
24.44	3.6422	5.1	(0,1,-3)
25.86	3.4452	17.3	(0,2,0)
26.75	3.3330	3.0	(2,0,0)
27.64	3.2270	2.0	(2,0,1)
27.65	3.2264	2.5	(2,0,-1)
27.70	3.2209	88.3	(0,0,4)
27.87	3.2010	34.8	(1,1,3)
27.90	3.1978	32.8	(1,-1,-3)
27.91	3.1969	33.4	(1,1,-3)
27.92	3.1955	33.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.56608

eV/atom

Energy/atom

-29.48878

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4888

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.9327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2902

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4422

smaller = more stable mixing

VEC

6.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293319

Reference Citation

The crystal structure and related material properties of Yb5Er3(Si4W3)4 were obtained from the Materials Project database (MP-ID: mp-3293319, 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_Yb5Er3(Si4W3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66594503
_cell_length_b   6.89046563
_cell_length_c   12.88349028
_cell_angle_alpha   89.91657531
_cell_angle_beta   89.97759663
_cell_angle_gamma   89.90656718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Er3(Si4W3)4
_chemical_formula_sum   'Yb5 Er3 Si16 W12'
_cell_volume   591.75612528
_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  0.49889314  0.33465759  0.09004402  1.0
  Yb  Yb1  1  0.99893135  0.16772943  0.40821294  1.0
  Yb  Yb2  1  0.50027630  0.66849581  0.59171189  1.0
  Yb  Yb3  1  0.00063220  0.83111086  0.90809476  1.0
  Yb  Yb4  1  0.50082211  0.66696765  0.91006401  1.0
  Er  Er5  1  0.99996903  0.82924066  0.59378544  1.0
  Er  Er6  1  0.49941365  0.33066193  0.40654969  1.0
  Er  Er7  1  0.99953403  0.16945331  0.09283586  1.0
  Si  Si8  1  0.66151542  0.04114003  0.54402218  1.0
  Si  Si9  1  0.16061217  0.45895193  0.95535743  1.0
  Si  Si10  1  0.33972472  0.95910678  0.04514276  1.0
  Si  Si11  1  0.83849654  0.54058551  0.45526863  1.0
  Si  Si12  1  0.33866915  0.95801669  0.45513349  1.0
  Si  Si13  1  0.84006807  0.54246915  0.04500314  1.0
  Si  Si14  1  0.66064567  0.04070771  0.95506519  1.0
  Si  Si15  1  0.16139592  0.45775022  0.54425573  1.0
  Si  Si16  1  0.53454857  0.37758015  0.75002745  1.0
  Si  Si17  1  0.03554819  0.12199928  0.74980035  1.0
  Si  Si18  1  0.46488006  0.62584288  0.24929920  1.0
  Si  Si19  1  0.96518683  0.87634267  0.25049750  1.0
  Si  Si20  1  0.79768060  0.63062745  0.75097029  1.0
  Si  Si21  1  0.30204250  0.86721784  0.75136472  1.0
  Si  Si22  1  0.20008650  0.36887957  0.24957929  1.0
  Si  Si23  1  0.69938258  0.13263179  0.24978876  1.0
  W  W24  1  0.83448990  0.33160673  0.62569748  1.0
  W  W25  1  0.33407512  0.16881843  0.87336039  1.0
  W  W26  1  0.16538406  0.66840625  0.12581492  1.0
  W  W27  1  0.66668537  0.83307177  0.37472100  1.0
  W  W28  1  0.16490369  0.66751189  0.37404721  1.0
  W  W29  1  0.66726089  0.83399227  0.12669900  1.0
  W  W30  1  0.83613863  0.32965792  0.87336144  1.0
  W  W31  1  0.33442184  0.16763783  0.62548222  1.0
  W  W32  1  0.66147178  0.00940271  0.74933825  1.0
  W  W33  1  0.16062438  0.49047870  0.74904751  1.0
  W  W34  1  0.33772710  0.99405442  0.25058377  1.0
  W  W35  1  0.83786596  0.50719719  0.24997312  1.0

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