CaNi5H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078093 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

CaNi5H

MP-ID

mp-1078093

Elements

Sites

Density

6.6056

g/cm³

Volume

84.10

Å³

Cell a

5.0348

Cell b

5.0348

Cell c

3.9329

α Angle

90.00

β Angle

90.00

γ Angle

122.48

Space Group

Cmm2

Point Group

mm2

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
20.12	4.4138	35.8	(1,-1,0,0)
20.92	4.2472	39.6	(1,0,-1,0)
22.61	3.9329	1.1	(0,0,0,1)
30.44	2.9363	1.7	(1,-1,0,1)
30.99	2.8857	11.7	(1,0,-1,1)
35.70	2.5150	16.2	(2,-1,-1,0)
37.11	2.4224	8.2	(1,1,-2,0)
40.89	2.2069	23.8	(2,-2,0,0)
42.57	2.1236	22.7	(2,0,-2,0)
42.67	2.1188	100.0	(2,-1,-1,1)
43.90	2.0626	48.2	(1,1,-2,1)
46.16	1.9665	49.3	(0,0,0,2)
47.23	1.9246	21.9	(2,-2,0,1)
48.73	1.8686	68.6	(2,0,-2,1)
50.83	1.7963	6.1	(1,-1,0,2)
51.19	1.7845	6.8	(1,0,-1,2)
55.39	1.6588	6.8	(3,-2,-1,0)
58.06	1.5886	2.3	(2,1,-3,0)
59.69	1.5491	6.7	(2,-1,-1,2)
60.66	1.5267	3.4	(1,1,-2,2)
61.54	1.5069	3.8	(3,-1,-2,1)
63.12	1.4730	1.3	(2,1,-3,1)
63.20	1.4713	1.1	(3,-3,0,0)
63.35	1.4682	11.7	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.14356

eV/atom

Energy/atom

-5.04376

eV/atom

Energy above Hull

0.0537

eV/atom

Uncorrected Energy

-5.0182

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

0.7811

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4180

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.1264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3500

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.202

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.745

Family

Ni-based Alloy

Matrix Element

Ni · 0.714

Related Tasks

Related computation task IDs (5)

aaadopet aaadtppu aaaeclfa aaaesuih aaafbnpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078093

Reference Citation

The crystal structure and related material properties of CaNi5H were obtained from the Materials Project database (MP-ID: mp-1078093, 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_CaNi5H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03483898
_cell_length_b   5.03483898
_cell_length_c   3.93292200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.48159369
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5H
_chemical_formula_sum   'Ca1 Ni5 H1'
_cell_volume   84.10165605
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00671400  1.0
  Ni  Ni1  1  0.67948500  0.32051500  0.00238600  1.0
  Ni  Ni2  1  0.32051500  0.67948500  0.00238600  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50950300  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50534500  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50534500  1.0
  H  H6  1  0.50000000  0.50000000  0.08536600  1.0

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