NdNiO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31063 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NdNiO2

MP-ID

mp-31063

Elements

Sites

Density

7.6030

g/cm³

Volume

51.31

Å³

Cell a

3.9622

Cell b

3.9622

Cell c

3.2685

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 20)

2θ	d (Å)	I	hkl
22.44	3.9622	22.7	(1,0,0)
27.29	3.2685	2.1	(0,0,1)
31.94	2.8017	47.0	(1,1,0)
35.61	2.5213	100.0	(1,0,1)
42.50	2.1272	17.1	(1,1,1)
45.80	1.9811	32.0	(2,0,0)
51.58	1.7719	5.2	(2,1,0)
54.14	1.6942	1.9	(2,0,1)
56.29	1.6343	8.4	(0,0,2)
59.33	1.5577	44.3	(2,1,1)
61.36	1.5108	3.2	(1,0,2)
66.20	1.4116	12.2	(1,1,2)
66.78	1.4008	9.6	(2,2,0)
71.42	1.3207	1.0	(3,0,0)
75.40	1.2607	13.3	(2,0,2)
75.95	1.2529	8.2	(3,1,0)
78.04	1.2245	9.7	(3,0,1)
79.84	1.2013	3.1	(2,1,2)
82.44	1.1699	4.6	(3,1,1)
89.10	1.0989	1.3	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.28428

eV/atom

Energy/atom

-7.39533

eV/atom

Energy above Hull

0.3837

eV/atom

Uncorrected Energy

-6.4166

eV/atom

Volume/atom

12.83

Å³

c/a Ratio

0.8249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9826

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.9032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.428%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9954

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmnze aaadrlyo aaadycah aaaeuqcq aaafsrcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31063

Reference Citation

The crystal structure and related material properties of NdNiO2 were obtained from the Materials Project database (MP-ID: mp-31063, 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_NdNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96214700
_cell_length_b   3.96214700
_cell_length_c   3.26849700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNiO2
_chemical_formula_sum   'Nd1 Ni1 O2'
_cell_volume   51.31085593
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0

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