CaNi5H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078183 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CaNi5H

MP-ID

mp-1078183

Elements

Sites

Density

6.4704

g/cm³

Volume

85.86

Å³

Cell a

4.9720

Cell b

4.9720

Cell c

3.9747

α Angle

89.07

β Angle

89.07

γ Angle

60.92

Space Group

Point Group

Crystal System

Monoclinic

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
20.44	4.3452	100.0	(1,0,-1,0)
20.73	4.2850	37.9	(1,1,-2,0)
22.37	3.9740	3.4	(0,0,0,1)
30.33	2.9465	5.4	(1,0,-1,1)
30.39	2.9415	5.6	(1,1,-2,1)
30.63	2.9187	7.7	(1,0,-1,-1)
30.98	2.8869	5.5	(1,1,-2,-1)
35.62	2.5206	17.4	(1,-1,0,0)
36.14	2.4854	30.7	(2,1,-3,0)
41.57	2.1726	58.8	(2,0,-2,0)
42.18	2.1425	21.7	(2,2,-4,0)
42.47	2.1285	95.7	(1,-1,0,1)
42.59	2.1229	96.4	(2,1,-3,1)
43.25	2.0919	91.0	(2,1,-3,-1)
45.66	1.9870	91.6	(0,0,0,2)
47.50	1.9140	55.2	(2,0,-2,1)
47.85	1.9009	33.9	(2,2,-4,1)
47.91	1.8987	53.1	(2,0,-2,-1)
48.66	1.8713	31.7	(2,2,-4,-1)
50.25	1.8157	3.9	(1,1,-2,2)
50.31	1.8136	10.4	(1,0,-1,2)
50.70	1.8006	9.3	(1,0,-1,-2)
51.03	1.7898	3.6	(1,1,-2,-2)
55.75	1.6490	6.8	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.13087

eV/atom

Energy/atom

-5.03107

eV/atom

Energy above Hull

0.0664

eV/atom

Uncorrected Energy

-5.0055

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

0.7994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5485

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018040

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

0.737

Family

Ni-based Alloy

Matrix Element

Ni · 0.714

Related Tasks

Related computation task IDs (5)

aaadoqdq aaaduthn aaadyjgd aaaeptnv aaafbigj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078183

Reference Citation

The crystal structure and related material properties of CaNi5H were obtained from the Materials Project database (MP-ID: mp-1078183, 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   4.97201881
_cell_length_b   4.97201881
_cell_length_c   3.97469783
_cell_angle_alpha   89.07256086
_cell_angle_beta   89.07256086
_cell_angle_gamma   60.92227668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5H
_chemical_formula_sum   'Ca1 Ni5 H1'
_cell_volume   85.85888328
_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  0.99604900  0.99604900  0.97980900  1.0
  Ni  Ni1  1  0.34019000  0.34019000  0.01155400  1.0
  Ni  Ni2  1  0.66192100  0.66192100  0.00975900  1.0
  Ni  Ni3  1  0.50029200  0.50029200  0.51251400  1.0
  Ni  Ni4  1  0.51101500  0.99182100  0.51720700  1.0
  Ni  Ni5  1  0.99182100  0.51101500  0.51720700  1.0
  H  H6  1  0.20288600  0.20288600  0.30585500  1.0

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