CaHo(NiO3)2

高熵材料 HEA

MP-ID: mp-1041234 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CaHo(NiO3)2

MP-ID

mp-1041234

Elements

Sites

Density

6.4612

g/cm³

Volume

215.06

Å³

Cell a

5.2759

Cell b

5.4814

Cell c

7.4364

α Angle

90.01

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

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
16.17	5.4814	16.7	(0,1,0)
20.12	4.4125	51.4	(0,1,-1)
20.13	4.4121	51.3	(0,1,1)
20.64	4.3030	60.5	(1,0,-1)
20.64	4.3030	60.5	(1,0,1)
23.40	3.8012	3.7	(1,-1,0)
23.40	3.8012	3.7	(1,1,0)
23.93	3.7182	7.2	(0,0,2)
26.33	3.3848	14.9	(1,-1,1)
26.33	3.3847	14.9	(1,1,-1)
26.33	3.3846	15.0	(1,-1,-1)
26.33	3.3845	15.0	(1,1,1)
29.02	3.0772	5.3	(0,1,-2)
29.02	3.0769	5.4	(0,1,2)
32.67	2.7407	78.8	(0,2,0)
33.72	2.6581	98.5	(1,-1,2)
33.72	2.6581	98.5	(1,1,-2)
33.72	2.6580	98.2	(1,-1,-2)
33.72	2.6579	98.2	(1,1,2)
33.98	2.6380	100.0	(2,0,0)
34.89	2.5717	17.9	(0,2,-1)
34.89	2.5715	18.0	(0,2,1)
36.96	2.4321	8.8	(1,-2,0)
36.96	2.4321	8.7	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.14468

eV/atom

Energy/atom

-6.92981

eV/atom

Energy above Hull

0.0257

eV/atom

Uncorrected Energy

-6.0094

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

1.4095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.7357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.776%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9785

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.608

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgij aaaeadnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041234

Reference Citation

The crystal structure and related material properties of CaHo(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-1041234, 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_CaHo(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27592100
_cell_length_b   5.48135201
_cell_length_c   7.43643601
_cell_angle_alpha   90.00564274
_cell_angle_beta   90.00010050
_cell_angle_gamma   90.00125704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHo(NiO3)2
_chemical_formula_sum   'Ca2 Ho2 Ni4 O12'
_cell_volume   215.05563163
_cell_formula_units_Z   2
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  0.48727700  0.44142200  0.74974300  1.0
  Ca  Ca1  1  0.98749900  0.05862000  0.25021200  1.0
  Ho  Ho2  1  0.01869300  0.93295600  0.74984100  1.0
  Ho  Ho3  1  0.51862400  0.56710100  0.25011300  1.0
  Ni  Ni4  1  0.00083200  0.49518300  0.00032400  1.0
  Ni  Ni5  1  0.00084200  0.49508400  0.49970200  1.0
  Ni  Ni6  1  0.50091200  0.00480700  0.50033400  1.0
  Ni  Ni7  1  0.50089600  0.00484600  0.99964200  1.0
  O  O8  1  0.10246300  0.47668200  0.24998800  1.0
  O  O9  1  0.19533000  0.19826400  0.95104800  1.0
  O  O10  1  0.19533500  0.19822300  0.54892500  1.0
  O  O11  1  0.29210500  0.71206600  0.95337600  1.0
  O  O12  1  0.29202500  0.71199200  0.54648300  1.0
  O  O13  1  0.41490700  0.96801700  0.24995600  1.0
  O  O14  1  0.60257800  0.02333100  0.75003400  1.0
  O  O15  1  0.69536400  0.30163700  0.45112200  1.0
  O  O16  1  0.69534800  0.30168200  0.04894400  1.0
  O  O17  1  0.79206000  0.78800400  0.04674200  1.0
  O  O18  1  0.79207900  0.78797000  0.45342500  1.0
  O  O19  1  0.91482900  0.53211100  0.75004800  1.0

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