CaNi5H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078008 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaNi5H

MP-ID

mp-1078008

Elements

Sites

Density

6.6069

g/cm³

Volume

84.08

Å³

Cell a

4.9396

Cell b

4.9396

Cell c

3.9454

α Angle

90.00

β Angle

90.00

γ Angle

119.13

Space Group

Amm2

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
20.59	4.3146	51.4	(1,0,-1,0)
20.86	4.2590	20.1	(1,-1,0,0)
22.54	3.9454	1.5	(0,0,0,1)
30.71	2.9116	6.8	(1,0,-1,1)
30.89	2.8944	5.8	(1,-1,0,1)
35.89	2.5020	9.1	(1,1,-2,0)
36.38	2.4695	16.5	(2,-1,-1,0)
41.88	2.1573	31.1	(2,0,-2,0)
42.45	2.1295	11.6	(2,-2,0,0)
42.80	2.1130	50.7	(1,1,-2,1)
43.22	2.0933	100.0	(2,-1,-1,1)
46.01	1.9727	49.7	(0,0,0,2)
48.07	1.8928	57.3	(2,0,-2,1)
48.58	1.8740	33.3	(2,-2,0,1)
50.90	1.7941	9.1	(1,0,-1,2)
51.02	1.7900	3.6	(1,-1,0,2)
56.19	1.6369	3.4	(2,1,-3,0)
56.77	1.6217	4.0	(3,-1,-2,0)
57.11	1.6127	1.9	(3,-2,-1,0)
59.69	1.5491	3.6	(1,1,-2,2)
60.02	1.5413	6.9	(2,-1,-1,2)
62.19	1.4928	2.0	(3,-2,-1,1)
63.95	1.4558	16.0	(2,0,-2,2)
64.38	1.4472	6.1	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.11431

eV/atom

Energy/atom

-5.01451

eV/atom

Energy above Hull

0.0830

eV/atom

Uncorrected Energy

-4.9889

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

0.7987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021420

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

0.726

Family

Ni-based Alloy

Matrix Element

Ni · 0.714

Related Tasks

Related computation task IDs (5)

aaadoprp aaadwgat aaadylcm aaaepqwx aaafbjzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078008

Reference Citation

The crystal structure and related material properties of CaNi5H were obtained from the Materials Project database (MP-ID: mp-1078008, 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   4.93954690
_cell_length_b   4.93954690
_cell_length_c   3.94541000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.13467060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5H
_chemical_formula_sum   'Ca1 Ni5 H1'
_cell_volume   84.08494134
_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  0.99775500  0.00224500  0.00000000  1.0
  Ni  Ni1  1  0.33901600  0.66098400  0.00000000  1.0
  Ni  Ni2  1  0.66241300  0.33758700  0.00000000  1.0
  Ni  Ni3  1  0.49645500  0.50354500  0.50000000  1.0
  Ni  Ni4  1  0.50436100  0.00729900  0.50000000  1.0
  Ni  Ni5  1  0.99270100  0.49563900  0.50000000  1.0
  H  H6  1  0.14332600  0.85667400  0.50000000  1.0

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