CeNiSnH

高熵材料 HEA

MP-ID: mp-643790 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeNiSnH

MP-ID

mp-643790

Elements

Sites

Density

8.0616

g/cm³

Volume

262.44

Å³

Cell a

4.3731

Cell b

7.2272

Cell c

8.3038

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
16.26	5.4516	1.3	(0,1,1)
22.98	3.8693	4.9	(1,0,1)
24.73	3.6001	2.2	(0,1,2)
26.12	3.4112	8.2	(1,1,1)
32.13	2.7856	14.4	(1,2,0)
32.21	2.7794	71.7	(1,1,2)
32.86	2.7258	36.7	(0,2,2)
33.94	2.6410	100.0	(1,2,1)
34.70	2.5848	21.7	(0,1,3)
38.49	2.3388	57.9	(1,0,3)
38.93	2.3137	33.5	(0,3,1)
38.93	2.3132	3.5	(1,2,2)
40.54	2.2252	4.5	(1,1,3)
41.08	2.1974	6.0	(0,2,3)
41.29	2.1866	42.3	(2,0,0)
43.43	2.0837	2.8	(0,3,2)
43.60	2.0759	1.7	(0,0,4)
45.46	1.9953	2.2	(0,1,4)
46.24	1.9634	3.3	(1,2,3)
48.39	1.8811	1.9	(1,3,2)
50.21	1.8172	5.4	(0,3,3)
50.26	1.8152	4.8	(1,1,4)
50.51	1.8068	3.2	(0,4,0)
50.72	1.8001	2.8	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.60385

eV/atom

Energy/atom

-5.38430

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3396

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

1.8988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4468

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.4858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4062

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.661

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachrxb aaadrjqa aaaebzgn aaaeufqe aaafyhob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643790

Reference Citation

The crystal structure and related material properties of CeNiSnH were obtained from the Materials Project database (MP-ID: mp-643790, 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_CeNiSnH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37311900
_cell_length_b   7.22718200
_cell_length_c   8.30374800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeNiSnH
_chemical_formula_sum   'Ce4 Ni4 Sn4 H4'
_cell_volume   262.44267021
_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  0.75000000  0.51046300  0.80810900  1.0
  Ce  Ce1  1  0.25000000  0.48953700  0.19189100  1.0
  Ce  Ce2  1  0.25000000  0.98953700  0.30810900  1.0
  Ce  Ce3  1  0.75000000  0.01046300  0.69189100  1.0
  Ni  Ni4  1  0.75000000  0.28374000  0.39747900  1.0
  Ni  Ni5  1  0.25000000  0.71626000  0.60252100  1.0
  Ni  Ni6  1  0.25000000  0.21626000  0.89747900  1.0
  Ni  Ni7  1  0.75000000  0.78374000  0.10252100  1.0
  Sn  Sn8  1  0.75000000  0.16867000  0.07266200  1.0
  Sn  Sn9  1  0.25000000  0.83133000  0.92733800  1.0
  Sn  Sn10  1  0.25000000  0.33133000  0.57266200  1.0
  Sn  Sn11  1  0.75000000  0.66867000  0.42733800  1.0
  H  H12  1  0.25000000  0.94179900  0.58074300  1.0
  H  H13  1  0.75000000  0.05820100  0.41925700  1.0
  H  H14  1  0.75000000  0.55820100  0.08074300  1.0
  H  H15  1  0.25000000  0.44179900  0.91925700  1.0

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