CeZn4PdAu

高熵材料 HEA

MP-ID: mp-3295486 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeZn4PdAu

MP-ID

mp-3295486

Elements

Sites

Density

9.8172

g/cm³

Volume

477.09

Å³

Cell a

5.1502

Cell b

8.4421

Cell c

10.9730

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
19.04	4.6622	12.1	(1,0,1)
19.29	4.6003	3.9	(0,1,2)
21.78	4.0812	5.0	(1,1,1)
22.57	3.9396	10.6	(0,2,1)
25.97	3.4309	15.7	(1,1,2)
26.56	3.3562	8.9	(0,1,3)
26.65	3.3455	4.2	(0,2,2)
27.32	3.2647	5.2	(1,2,0)
28.53	3.1291	1.8	(1,2,1)
29.96	2.9821	18.6	(1,0,3)
31.83	2.8118	20.7	(1,1,3)
31.90	2.8055	5.4	(1,2,2)
32.39	2.7642	2.2	(0,2,3)
32.86	2.7258	1.3	(0,3,1)
34.37	2.6090	42.8	(0,1,4)
34.84	2.5751	43.0	(2,0,0)
35.86	2.5039	22.8	(0,3,2)
36.91	2.4356	41.4	(1,2,3)
37.32	2.4092	100.0	(1,3,1)
37.42	2.4033	8.2	(2,1,1)
38.62	2.3311	15.6	(2,0,2)
38.69	2.3274	1.6	(1,1,4)
39.16	2.3002	1.7	(0,2,4)
40.04	2.2519	19.1	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.50383

eV/atom

Energy/atom

-20.50790

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-20.5079

eV/atom

Volume/atom

17.04

Å³

c/a Ratio

2.1306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9541

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.2683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4238

smaller = more stable mixing

VEC

10.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.775

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295486

Reference Citation

The crystal structure and related material properties of CeZn4PdAu were obtained from the Materials Project database (MP-ID: mp-3295486, 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_CeZn4PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15021373
_cell_length_b   8.44205111
_cell_length_c   10.97296481
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeZn4PdAu
_chemical_formula_sum   'Ce4 Zn16 Pd4 Au4'
_cell_volume   477.08659725
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.25000000  0.25176508  0.55805227  1.0
  Ce  Ce1  1  0.75000000  0.74823492  0.44194773  1.0
  Ce  Ce2  1  0.25000000  0.75176508  0.94194773  1.0
  Ce  Ce3  1  0.75000000  0.24823492  0.05805227  1.0
  Zn  Zn4  1  0.50602912  0.56901325  0.18664547  1.0
  Zn  Zn5  1  0.00602912  0.43098675  0.81335453  1.0
  Zn  Zn6  1  0.99397088  0.06901325  0.31335453  1.0
  Zn  Zn7  1  0.49397088  0.93098675  0.68664547  1.0
  Zn  Zn8  1  0.49397088  0.43098675  0.81335453  1.0
  Zn  Zn9  1  0.99397088  0.56901325  0.18664547  1.0
  Zn  Zn10  1  0.00602912  0.93098675  0.68664547  1.0
  Zn  Zn11  1  0.50602912  0.06901325  0.31335453  1.0
  Zn  Zn12  1  0.75000000  0.94126545  0.90338670  1.0
  Zn  Zn13  1  0.25000000  0.05873455  0.09661330  1.0
  Zn  Zn14  1  0.75000000  0.44126545  0.59661330  1.0
  Zn  Zn15  1  0.25000000  0.55873455  0.40338670  1.0
  Zn  Zn16  1  0.75000000  0.68196790  0.74818175  1.0
  Zn  Zn17  1  0.25000000  0.31803210  0.25181825  1.0
  Zn  Zn18  1  0.75000000  0.18196790  0.75181825  1.0
  Zn  Zn19  1  0.25000000  0.81803210  0.24818175  1.0
  Pd  Pd20  1  0.75000000  0.59961719  0.97897973  1.0
  Pd  Pd21  1  0.25000000  0.40038281  0.02102027  1.0
  Pd  Pd22  1  0.75000000  0.09961719  0.52102027  1.0
  Pd  Pd23  1  0.25000000  0.90038281  0.47897973  1.0
  Au  Au24  1  0.25000000  0.12569551  0.85790891  1.0
  Au  Au25  1  0.75000000  0.87430449  0.14209109  1.0
  Au  Au26  1  0.25000000  0.62569551  0.64209109  1.0
  Au  Au27  1  0.75000000  0.37430449  0.35790891  1.0

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