CaNi5H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078107 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaNi5H

MP-ID

mp-1078107

Elements

Sites

Density

6.5207

g/cm³

Volume

85.20

Å³

Cell a

5.0875

Cell b

5.0875

Cell c

3.9018

α Angle

90.00

β Angle

90.00

γ Angle

122.47

Space Group

Cmmm

Point Group

mmm

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
19.91	4.4598	37.3	(1,-1,0,0)
20.70	4.2920	39.4	(1,0,-1,0)
22.79	3.9018	1.0	(0,0,0,1)
30.44	2.9366	1.5	(1,-1,0,1)
30.97	2.8871	11.8	(1,0,-1,1)
35.32	2.5413	16.4	(2,-1,-1,0)
36.71	2.4481	8.4	(1,1,-2,0)
40.45	2.2299	25.1	(2,-2,0,0)
42.11	2.1460	22.8	(2,0,-2,0)
42.45	2.1295	100.0	(2,-1,-1,1)
43.65	2.0737	48.7	(1,1,-2,1)
46.55	1.9509	47.8	(0,0,0,2)
46.93	1.9360	21.2	(2,-2,0,1)
48.41	1.8804	70.1	(2,0,-2,1)
51.10	1.7874	6.0	(1,-1,0,2)
51.45	1.7760	6.6	(1,0,-1,2)
54.77	1.6761	7.3	(3,-2,-1,0)
57.40	1.6054	2.3	(2,1,-3,0)
59.76	1.5475	6.4	(2,-1,-1,2)
60.70	1.5257	3.4	(1,1,-2,2)
61.02	1.5185	4.2	(3,-1,-2,1)
62.47	1.4866	1.1	(3,-3,0,0)
62.57	1.4846	1.4	(2,1,-3,1)
63.34	1.4683	12.0	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.14252

eV/atom

Energy/atom

-5.04273

eV/atom

Energy above Hull

0.0548

eV/atom

Uncorrected Energy

-5.0172

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

0.7669

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5397

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018070

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)

aaadonbk aaadwaxi aaadxkwm aaaepnhr aaafbjut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078107

Reference Citation

The crystal structure and related material properties of CaNi5H were obtained from the Materials Project database (MP-ID: mp-1078107, 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   5.08748070
_cell_length_b   5.08748070
_cell_length_c   3.90176700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.47366676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5H
_chemical_formula_sum   'Ca1 Ni5 H1'
_cell_volume   85.19677748
_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  0.00000000  1.0
  Ni  Ni1  1  0.68058300  0.31941700  0.00000000  1.0
  Ni  Ni2  1  0.31941700  0.68058300  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  H  H6  1  0.50000000  0.50000000  0.00000000  1.0

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