Ce2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-640108 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ce2InNi2

MP-ID

mp-640108

Elements

Sites

Density

8.3646

g/cm³

Volume

203.46

Å³

Cell a

3.6179

Cell b

7.4991

Cell c

7.4991

α Angle

90.01

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
23.73	3.7496	2.7	(0,2,0)
26.58	3.3539	16.0	(0,2,-1)
26.58	3.3536	15.9	(0,2,1)
29.90	2.9886	12.4	(1,1,-1)
29.90	2.9885	12.6	(1,1,1)
33.81	2.6515	14.6	(0,2,-2)
33.81	2.6512	14.5	(0,2,2)
34.45	2.6035	98.1	(1,2,0)
36.53	2.4596	99.9	(1,2,-1)
36.53	2.4595	100.0	(1,2,1)
37.94	2.3715	49.9	(0,3,-1)
37.94	2.3714	50.2	(0,3,1)
43.51	2.0800	4.5	(0,3,-2)
43.51	2.0798	4.5	(0,3,2)
45.75	1.9834	1.6	(1,3,-1)
45.75	1.9833	1.5	(1,3,1)
48.56	1.8748	3.5	(0,4,0)
50.16	1.8189	11.8	(0,4,-1)
50.16	1.8188	11.7	(0,4,1)
50.45	1.8089	30.6	(2,0,0)
50.62	1.8032	1.9	(1,3,-2)
50.63	1.8031	1.9	(1,3,2)
51.71	1.7677	5.3	(0,3,-3)
51.72	1.7675	5.3	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.46324

eV/atom

Energy/atom

-5.70191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0953

eV/atom

Volume/atom

20.35

Å³

c/a Ratio

2.0728

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1485

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.400

Related Tasks

Related computation task IDs (5)

aaadmzco aaadsrvw aaaekuxs aaaeubhk aaafcpop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640108

Reference Citation

The crystal structure and related material properties of Ce2InNi2 were obtained from the Materials Project database (MP-ID: mp-640108, 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_Ce2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61786349
_cell_length_b   7.49914482
_cell_length_c   7.49914482
_cell_angle_alpha   90.00743096
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2InNi2
_chemical_formula_sum   'Ce4 In2 Ni4'
_cell_volume   203.45841315
_cell_formula_units_Z   2
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  0.50000000  0.17202610  0.67202610  1.0
  Ce  Ce1  1  0.50000000  0.32776191  0.17223809  1.0
  Ce  Ce2  1  0.50000000  0.67223809  0.82776191  1.0
  Ce  Ce3  1  0.50000000  0.82797390  0.32797390  1.0
  In  In4  1  0.00000000  0.00000000  -0.00000000  1.0
  In  In5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  -0.00000000  0.37413214  0.87413214  1.0
  Ni  Ni7  1  0.00000000  0.87443388  0.62556612  1.0
  Ni  Ni8  1  0.00000000  0.62586786  0.12586786  1.0
  Ni  Ni9  1  -0.00000000  0.12556612  0.37443388  1.0

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