HoMg(NiO3)2

高熵材料 HEA

MP-ID: mp-1041116 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

HoMg(NiO3)2

MP-ID

mp-1041116

Elements

Sites

Density

6.5819

g/cm³

Volume

203.15

Å³

Cell a

5.0997

Cell b

5.4204

Cell c

7.3493

α Angle

90.00

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
16.35	5.4204	6.4	(0,1,0)
20.36	4.3623	35.4	(0,1,1)
21.21	4.1898	42.0	(1,0,1)
24.22	3.6747	1.4	(0,0,2)
26.90	3.3149	18.7	(1,1,1)
29.36	3.0416	4.2	(0,1,2)
33.05	2.7102	17.4	(0,2,0)
34.33	2.6123	100.0	(1,1,2)
35.20	2.5499	22.4	(2,0,0)
35.30	2.5428	9.5	(0,2,1)
37.58	2.3932	9.0	(1,2,0)
39.04	2.3073	2.2	(2,1,0)
39.60	2.2756	6.1	(1,2,1)
40.40	2.2324	6.8	(0,1,3)
40.87	2.2082	9.1	(1,0,3)
41.00	2.2014	18.0	(2,1,1)
43.18	2.0949	3.4	(2,0,2)
44.29	2.0450	8.3	(1,1,3)
45.22	2.0054	9.0	(1,2,2)
46.47	1.9541	3.2	(2,1,2)
49.05	1.8571	18.5	(2,2,0)
49.62	1.8373	14.5	(0,0,4)
50.20	1.8174	6.8	(0,2,3)
50.51	1.8068	2.0	(0,3,0)

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Energy Properties

Formation Energy/atom

-2.02701

eV/atom

Energy/atom

-6.77462

eV/atom

Energy above Hull

0.0812

eV/atom

Uncorrected Energy

-5.8542

eV/atom

Volume/atom

10.16

Å³

c/a Ratio

1.4411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0226

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009960

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

3.6449

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9288

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgdn aaadabch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041116

Reference Citation

The crystal structure and related material properties of HoMg(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-1041116, 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_HoMg(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09973300
_cell_length_b   5.42036100
_cell_length_c   7.34930800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoMg(NiO3)2
_chemical_formula_sum   'Ho2 Mg2 Ni4 O12'
_cell_volume   203.15246636
_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
  Ho  Ho0  1  0.01952900  0.67338700  0.00000000  1.0
  Ho  Ho1  1  0.51952900  0.32661300  0.50000000  1.0
  Mg  Mg2  1  0.47248800  0.17772300  0.00000000  1.0
  Mg  Mg3  1  0.97248800  0.82227700  0.50000000  1.0
  Ni  Ni4  1  0.99836100  0.24521100  0.75034500  1.0
  Ni  Ni5  1  0.99836100  0.24521100  0.24965500  1.0
  Ni  Ni6  1  0.49836100  0.75478900  0.25034500  1.0
  Ni  Ni7  1  0.49836100  0.75478900  0.74965500  1.0
  O  O8  1  0.10703900  0.19364400  0.50000000  1.0
  O  O9  1  0.20613900  0.96118600  0.81691900  1.0
  O  O10  1  0.20613900  0.96118600  0.18308100  1.0
  O  O11  1  0.31330700  0.44014800  0.80838500  1.0
  O  O12  1  0.31330700  0.44014800  0.19161500  1.0
  O  O13  1  0.36508900  0.71851700  0.50000000  1.0
  O  O14  1  0.60703900  0.80635600  0.00000000  1.0
  O  O15  1  0.70613900  0.03881400  0.31691900  1.0
  O  O16  1  0.70613900  0.03881400  0.68308100  1.0
  O  O17  1  0.81330700  0.55985200  0.69161500  1.0
  O  O18  1  0.81330700  0.55985200  0.30838500  1.0
  O  O19  1  0.86508900  0.28148300  0.00000000  1.0

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