Ce2Zn4NiRh

高熵材料 HEA

MP-ID: mp-3251451 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce2Zn4NiRh

MP-ID

mp-3251451

Elements

Sites

Density

8.1461

g/cm³

Volume

143.40

Å³

Cell a

5.0326

Cell b

5.0326

Cell c

7.6521

α Angle

90.00

β Angle

90.00

γ Angle

132.28

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.56	7.6521	1.8	(0,0,1)
19.29	4.6025	2.0	(1,-1,0)
22.54	3.9440	2.1	(1,-1,1)
23.25	3.8260	28.4	(0,0,2)
23.90	3.7236	12.5	(0,1,0)
23.90	3.7236	12.5	(1,0,0)
30.38	2.9422	11.6	(1,-1,2)
33.58	2.6685	100.0	(0,1,2)
33.58	2.6685	100.0	(1,0,2)
35.18	2.5507	1.2	(0,0,3)
36.67	2.4504	12.7	(1,-2,0)
36.67	2.4504	12.7	(2,-1,0)
38.58	2.3337	52.2	(1,-2,1)
38.58	2.3337	52.2	(2,-1,1)
39.15	2.3012	4.1	(2,-2,0)
40.43	2.2310	27.7	(1,-1,3)
40.95	2.2038	67.2	(2,-2,1)
42.98	2.1043	13.2	(0,1,3)
42.98	2.1043	13.2	(1,0,3)
43.88	2.0635	14.7	(1,-2,2)
43.88	2.0635	14.7	(2,-1,2)
44.50	2.0358	60.8	(1,1,0)
46.02	1.9720	13.9	(2,-2,2)
47.53	1.9130	29.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.50287

eV/atom

Energy/atom

-17.18307

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1831

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

1.5205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0817

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.4376

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.830%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3575

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251451

Reference Citation

The crystal structure and related material properties of Ce2Zn4NiRh were obtained from the Materials Project database (MP-ID: mp-3251451, 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_Ce2Zn4NiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03264202
_cell_length_b   5.03264334
_cell_length_c   7.65207485
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.27731942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Zn4NiRh
_chemical_formula_sum   'Ce2 Zn4 Ni1 Rh1'
_cell_volume   143.39794656
_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
  Ce  Ce0  1  0.93719857  0.06280043  0.24999900  1.0
  Ce  Ce1  1  0.06063979  0.93935921  0.75000000  1.0
  Zn  Zn2  1  0.65271762  0.34728138  0.03555928  1.0
  Zn  Zn3  1  0.65271762  0.34728138  0.46444072  1.0
  Zn  Zn4  1  0.34961514  0.65038386  0.55505097  1.0
  Zn  Zn5  1  0.34961514  0.65038386  0.94494903  1.0
  Ni  Ni6  1  0.79462484  0.20537316  0.75000000  1.0
  Rh  Rh7  1  0.20286628  0.79713172  0.24999900  1.0

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