Ca2Ni9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045953 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca2Ni9O13

MP-ID

mp-1045953

Elements

Sites

Density

5.5908

g/cm³

Volume

242.48

Å³

Cell a

5.1492

Cell b

5.1492

Cell c

16.5524

α Angle

81.28

β Angle

81.28

γ Angle

34.03

Space Group

C2/m

Point Group

2/m

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
5.41	16.3430	6.7	(0,0,1)
10.83	8.1715	100.0	(0,0,2)
16.27	5.4477	4.1	(0,0,3)
18.25	4.8615	6.0	(1,1,0)
19.71	4.5036	2.6	(1,1,2)
21.75	4.0857	3.5	(0,0,4)
26.17	3.4051	2.6	(1,1,4)
30.44	2.9367	12.0	(1,1,5)
30.74	2.9089	25.2	(1,1,-4)
31.07	2.8782	10.7	(1,0,0)
31.30	2.8576	2.4	(1,0,1)
31.82	2.8121	4.0	(1,0,-1)
32.49	2.7556	19.4	(1,0,2)
33.49	2.6757	30.3	(1,0,-2)
34.56	2.5957	28.4	(1,0,3)
35.12	2.5553	84.4	(1,1,6)
35.44	2.5329	69.4	(1,1,-5)
35.97	2.4969	42.0	(1,0,-3)
36.50	2.4618	49.0	(2,2,1)
36.87	2.4379	6.6	(2,2,2)
36.98	2.4308	8.6	(2,2,0)
37.36	2.4068	22.7	(1,0,4)
38.07	2.3637	1.3	(2,2,3)
38.29	2.3507	2.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-1.42515

eV/atom

Energy/atom

-6.43998

eV/atom

Energy above Hull

0.0519

eV/atom

Uncorrected Energy

-5.1150

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

3.2146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2119

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

2.3133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8776

smaller = more stable mixing

VEC

6.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.512

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachnjd aaadwyhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045953

Reference Citation

The crystal structure and related material properties of Ca2Ni9O13 were obtained from the Materials Project database (MP-ID: mp-1045953, 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_Ca2Ni9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14918444
_cell_length_b   5.14918444
_cell_length_c   16.55238617
_cell_angle_alpha   81.27849054
_cell_angle_beta   81.27849054
_cell_angle_gamma   34.02667361
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni9O13
_chemical_formula_sum   'Ca2 Ni9 O13'
_cell_volume   242.47601302
_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  0.78336700  0.78336700  0.23065800  1.0
  Ca  Ca1  1  0.21663300  0.21663300  0.76934200  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.35252900  0.35252900  0.03838900  1.0
  Ni  Ni4  1  0.64747100  0.64747100  0.96161100  1.0
  Ni  Ni5  1  0.24733200  0.24733200  0.42168800  1.0
  Ni  Ni6  1  0.75266800  0.75266800  0.57831200  1.0
  Ni  Ni7  1  0.05899300  0.05899300  0.12013000  1.0
  Ni  Ni8  1  0.94100700  0.94100700  0.87987000  1.0
  Ni  Ni9  1  0.00159300  0.00159300  0.33955600  1.0
  Ni  Ni10  1  0.99840700  0.99840700  0.66044400  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.10988900  0.10988900  0.22918600  1.0
  O  O13  1  0.89011100  0.89011100  0.77081400  1.0
  O  O14  1  0.70638900  0.70638900  0.06989400  1.0
  O  O15  1  0.29361100  0.29361100  0.93010600  1.0
  O  O16  1  0.41960900  0.41960900  0.14003000  1.0
  O  O17  1  0.58039100  0.58039100  0.85997000  1.0
  O  O18  1  0.37358800  0.37358800  0.32049500  1.0
  O  O19  1  0.62641200  0.62641200  0.67950500  1.0
  O  O20  1  0.61959300  0.61959300  0.38722700  1.0
  O  O21  1  0.38040700  0.38040700  0.61277300  1.0
  O  O22  1  0.86940200  0.86940200  0.46554900  1.0
  O  O23  1  0.13059800  0.13059800  0.53445100  1.0

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