Yb3Ce(Al3Pt)6

High-Entropy Materials HEA

MP-ID: mp-3296869 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb3Ce(Al3Pt)6

MP-ID

mp-3296869

Elements

Sites

Density

8.1610

g/cm³

Volume

471.12

Å³

Cell a

7.5873

Cell b

7.5992

Cell c

9.4039

α Angle

90.00

β Angle

90.00

γ Angle

119.67

Space Group

Point Group

Crystal System

Monoclinic

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
13.41	6.6029	5.8	(0,1,0)
13.43	6.5927	2.7	(1,0,0)
13.49	6.5649	12.6	(1,-1,0)
16.40	5.4039	10.0	(0,1,1)
16.42	5.3982	12.2	(1,0,1)
18.87	4.7019	27.2	(0,0,2)
23.22	3.8301	2.1	(0,1,2)
23.27	3.8226	4.2	(1,-1,2)
23.31	3.8156	30.3	(1,1,0)
23.41	3.7995	29.9	(1,-2,0)
23.45	3.7936	29.1	(2,-1,0)
25.19	3.5357	20.0	(1,1,1)
25.28	3.5228	20.6	(1,-2,1)
25.32	3.5181	20.1	(2,-1,1)
27.17	3.2825	4.1	(2,-2,0)
28.66	3.1151	4.9	(0,2,1)
28.70	3.1108	6.2	(2,0,1)
30.16	2.9628	99.1	(1,1,2)
30.24	2.9552	98.3	(1,-2,2)
30.27	2.9525	100.0	(2,-1,2)
31.60	2.8317	2.6	(0,1,3)
31.60	2.8309	3.3	(1,0,3)
33.16	2.7019	2.9	(0,2,2)
33.19	2.6991	1.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.89332

eV/atom

Energy/atom

-21.26949

eV/atom

Energy above Hull

0.0389

eV/atom

Uncorrected Energy

-21.2695

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

1.2394

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9227

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.3198

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3571

smaller = more stable mixing

VEC

5.679

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296869

Reference Citation

The crystal structure and related material properties of Yb3Ce(Al3Pt)6 were obtained from the Materials Project database (MP-ID: mp-3296869, 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_Yb3Ce(Al3Pt)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58732437
_cell_length_b   7.59915524
_cell_length_c   9.40387816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.66855622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ce(Al3Pt)6
_chemical_formula_sum   'Yb3 Ce1 Al18 Pt6'
_cell_volume   471.12093491
_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  0.00242800  0.32856940  0.75000000  1.0
  Yb  Yb1  1  0.67006426  0.99501466  0.25000000  1.0
  Yb  Yb2  1  0.33003484  0.00405183  0.75000000  1.0
  Ce  Ce3  1  0.99786533  0.67025651  0.25000000  1.0
  Al  Al4  1  0.13262063  0.13218923  0.25000000  1.0
  Al  Al5  1  0.86880245  0.87016446  0.75000000  1.0
  Al  Al6  1  0.00018559  0.33145927  0.07389882  1.0
  Al  Al7  1  0.00006029  0.66516924  0.91977868  1.0
  Al  Al8  1  0.00006029  0.66516924  0.58022132  1.0
  Al  Al9  1  0.33782186  0.00390845  0.42619768  1.0
  Al  Al10  1  0.00018559  0.33145927  0.42610118  1.0
  Al  Al11  1  0.66490786  0.00004118  0.57773728  1.0
  Al  Al12  1  0.66490786  0.00004118  0.92226272  1.0
  Al  Al13  1  0.33782186  0.00390845  0.07380232  1.0
  Al  Al14  1  0.33202233  0.33253214  0.56075457  1.0
  Al  Al15  1  0.66501141  0.66669333  0.44844902  1.0
  Al  Al16  1  0.66501141  0.66669333  0.05155098  1.0
  Al  Al17  1  0.33202233  0.33253214  0.93924543  1.0
  Al  Al18  1  0.34162611  0.54449955  0.25000000  1.0
  Al  Al19  1  0.65823514  0.45356138  0.75000000  1.0
  Al  Al20  1  0.54558804  0.34145590  0.25000000  1.0
  Al  Al21  1  0.45250206  0.65996712  0.75000000  1.0
  Pt  Pt22  1  0.67134781  0.32746915  0.99906569  1.0
  Pt  Pt23  1  0.32842064  0.67198219  0.99989616  1.0
  Pt  Pt24  1  0.32842064  0.67198219  0.50010384  1.0
  Pt  Pt25  1  0.67134781  0.32746915  0.50093431  1.0
  Pt  Pt26  1  0.00033978  0.00087853  0.99913313  1.0
  Pt  Pt27  1  0.00033978  0.00087853  0.50086687  1.0

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