CeSiNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072537 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CeSiNi4

MP-ID

mp-1072537

Elements

Sites

Density

8.2429

g/cm³

Volume

81.18

Å³

Cell a

4.7538

Cell b

4.7537

Cell c

4.0022

α Angle

90.00

β Angle

90.00

γ Angle

116.16

Space Group

Cmmm

Point Group

mmm

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
20.82	4.2669	3.6	(1,0,-1,0)
20.82	4.2669	3.6	(0,1,-1,0)
22.21	4.0022	23.8	(0,0,0,1)
30.63	2.9191	17.5	(1,0,-1,1)
30.63	2.9191	17.6	(0,1,-1,1)
31.48	2.8415	55.4	(1,-1,0,1)
35.72	2.5136	16.6	(1,1,-2,0)
37.94	2.3718	29.0	(2,-1,-1,0)
37.94	2.3717	29.0	(1,-2,1,0)
42.37	2.1335	21.0	(2,0,-2,0)
42.37	2.1334	20.9	(0,2,-2,0)
42.47	2.1286	100.0	(1,1,-2,1)
44.40	2.0404	56.2	(2,-1,-1,1)
44.40	2.0404	56.2	(1,-2,1,1)
44.93	2.0174	14.9	(2,-2,0,0)
45.32	2.0011	54.6	(0,0,0,2)
48.34	1.8827	2.7	(2,0,-2,1)
48.35	1.8827	2.8	(0,2,-2,1)
50.67	1.8015	3.7	(2,-2,0,1)
59.00	1.5656	7.7	(1,1,-2,2)
60.54	1.5294	14.2	(2,-1,-1,2)
60.54	1.5294	14.2	(1,-2,1,2)
61.04	1.5181	2.5	(2,1,-3,1)
61.04	1.5181	2.6	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

-0.58697

eV/atom

Energy/atom

-6.33410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1453

eV/atom

Volume/atom

13.53

Å³

c/a Ratio

0.8419

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2095

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2937

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.128

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjata aaadscbf aaaemgno aaaeunyb aaafiifr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072537

Reference Citation

The crystal structure and related material properties of CeSiNi4 were obtained from the Materials Project database (MP-ID: mp-1072537, 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_CeSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75380319
_cell_length_b   4.75370117
_cell_length_c   4.00219692
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.15755380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSiNi4
_chemical_formula_sum   'Ce1 Si1 Ni4'
_cell_volume   81.17965703
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.33819963  0.66208269  -0.00000000  1.0
  Ni  Ni3  1  0.66180037  0.33791731  0.00000000  1.0
  Ni  Ni4  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni5  1  -0.00000000  0.50000000  0.50000000  1.0

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