Sr3Nd(NiO4)2

高熵材料 HEA

MP-ID: mp-3293855 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sr3Nd(NiO4)2

MP-ID

mp-3293855

Elements

Sites

Density

6.1529

g/cm³

Volume

176.09

Å³

Cell a

6.6716

Cell b

6.6716

Cell c

5.3684

α Angle

90.00

β Angle

90.00

γ Angle

132.53

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.50	6.1073	25.4	(1,-1,0)
16.51	5.3684	4.9	(0,0,1)
18.04	4.9166	3.8	(1,0,0)
18.04	4.9166	3.8	(0,1,0)
22.05	4.0321	4.9	(1,-1,1)
24.55	3.6258	22.3	(1,0,1)
27.49	3.2446	3.1	(2,-1,0)
29.25	3.0537	18.3	(2,-2,0)
32.24	2.7768	100.0	(2,-1,1)
32.24	2.7768	100.0	(1,-2,1)
33.37	2.6854	74.3	(1,1,0)
33.38	2.6842	74.2	(0,0,2)
33.77	2.6543	1.3	(2,-2,1)
36.57	2.4573	1.5	(1,-1,2)
37.45	2.4017	1.1	(1,1,1)
38.20	2.3560	1.0	(1,0,2)
38.20	2.3560	1.0	(0,1,2)
40.35	2.2351	1.0	(2,0,1)
40.35	2.2351	1.0	(0,2,1)
43.77	2.0682	1.0	(2,-1,2)
43.77	2.0682	1.0	(1,-2,2)
44.08	2.0544	17.4	(3,-2,1)
44.08	2.0544	17.4	(2,-3,1)
44.50	2.0358	24.9	(3,-3,0)

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Energy Properties

Formation Energy/atom

-2.44979

eV/atom

Energy/atom

-12.92113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9211

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

0.8047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

4.5162

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0959

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293855

Reference Citation

The crystal structure and related material properties of Sr3Nd(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-3293855, 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_Sr3Nd(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67163542
_cell_length_b   6.67163397
_cell_length_c   5.36837220
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.52894446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Nd(NiO4)2
_chemical_formula_sum   'Sr3 Nd1 Ni2 O8'
_cell_volume   176.09088618
_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
  Sr  Sr0  1  0.64266556  0.35733444  0.00000000  1.0
  Sr  Sr1  1  0.36049073  0.63950927  0.00000000  1.0
  Sr  Sr2  1  0.85618714  0.14381286  0.50000000  1.0
  Nd  Nd3  1  0.13622893  0.86377107  0.50000000  1.0
  Ni  Ni4  1  0.49648379  0.50351621  0.50000000  1.0
  Ni  Ni5  1  0.99793558  0.00206442  0.00000000  1.0
  O  O6  1  0.84398179  0.15601821  0.00000000  1.0
  O  O7  1  0.33474478  0.66525522  0.50000000  1.0
  O  O8  1  0.65447170  0.34552830  0.50000000  1.0
  O  O9  1  0.15808006  0.84191994  0.00000000  1.0
  O  O10  1  0.76045341  0.75108794  0.74366546  1.0
  O  O11  1  0.24891206  0.23954659  0.25633454  1.0
  O  O12  1  0.24891206  0.23954659  0.74366546  1.0
  O  O13  1  0.76045341  0.75108794  0.25633454  1.0

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