Na4NiO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-778047 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Na4NiO4

MP-ID

mp-778047

Elements

Sites

Density

2.6577

g/cm³

Volume

1,072.91

Å³

Cell a

6.0401

Cell b

10.1256

Cell c

17.5458

α Angle

88.95

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
8.73	10.1239	24.6	(0,1,0)
10.08	8.7714	2.4	(0,0,2)
13.23	6.6905	10.6	(0,1,2)
13.48	6.5698	16.4	(0,1,-2)
15.52	5.7110	6.8	(1,0,1)
17.09	5.1871	2.5	(1,1,0)
17.52	5.0620	63.5	(0,2,0)
17.79	4.9870	12.5	(1,1,1)
17.88	4.9615	34.4	(1,1,-1)
19.80	4.4833	100.0	(1,1,2)
19.97	4.4465	90.7	(1,1,-2)
20.09	4.4196	11.9	(0,2,2)
20.25	4.3857	86.3	(0,0,4)
20.42	4.3498	1.7	(0,2,-2)
22.24	3.9976	4.1	(0,1,-4)
22.81	3.8987	29.1	(1,1,3)
22.92	3.8797	24.2	(1,2,0)
23.03	3.8624	15.0	(1,1,-3)
23.41	3.7994	3.7	(1,2,1)
23.56	3.7769	1.2	(1,2,-1)
25.23	3.5297	1.1	(1,2,-2)
26.41	3.3746	1.5	(0,3,0)
26.65	3.3452	21.9	(0,2,4)
27.15	3.2849	26.5	(0,2,-4)

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Energy Properties

Formation Energy/atom

-1.26273

eV/atom

Energy/atom

-4.70038

eV/atom

Energy above Hull

0.1084

eV/atom

Uncorrected Energy

-4.1127

eV/atom

Volume/atom

14.90

Å³

c/a Ratio

2.9049

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.6412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1864

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.377

Family

Na-rich Multi-Component

Matrix Element

Na · 0.444

Related Tasks

Related computation task IDs (1)

aaaebfcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778047

Reference Citation

The crystal structure and related material properties of Na4NiO4 were obtained from the Materials Project database (MP-ID: mp-778047, 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_Na4NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04007000
_cell_length_b   10.12560300
_cell_length_c   17.54579160
_cell_angle_alpha   88.94672881
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4NiO4
_chemical_formula_sum   'Na32 Ni8 O32'
_cell_volume   1072.90791249
_cell_formula_units_Z   8
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
  Na  Na0  1  0.90390500  0.85008000  0.35236800  1.0
  Na  Na1  1  0.09609500  0.85008000  0.85236800  1.0
  Na  Na2  1  0.61311800  0.80350000  0.14795900  1.0
  Na  Na3  1  0.38688200  0.80350000  0.64795900  1.0
  Na  Na4  1  0.67021600  0.71168100  0.80636600  1.0
  Na  Na5  1  0.32978400  0.71168100  0.30636600  1.0
  Na  Na6  1  0.16551200  0.67553300  0.49993700  1.0
  Na  Na7  1  0.83448800  0.67553300  0.99993700  1.0
  Na  Na8  1  0.90007100  0.60461500  0.24034100  1.0
  Na  Na9  1  0.09992900  0.60461500  0.74034100  1.0
  Na  Na10  1  0.34324700  0.60210200  0.92355100  1.0
  Na  Na11  1  0.65675300  0.60210200  0.42355100  1.0
  Na  Na12  1  0.18270900  0.45181200  0.06179400  1.0
  Na  Na13  1  0.81729100  0.45181200  0.56179400  1.0
  Na  Na14  1  0.37041400  0.40922200  0.25322600  1.0
  Na  Na15  1  0.62958600  0.40922200  0.75322600  1.0
  Na  Na16  1  0.66017100  0.35052700  0.00133900  1.0
  Na  Na17  1  0.33982900  0.35052700  0.50133900  1.0
  Na  Na18  1  0.85140700  0.31413400  0.17516600  1.0
  Na  Na19  1  0.14859300  0.31413400  0.67516600  1.0
  Na  Na20  1  0.30965400  0.30214400  0.86725900  1.0
  Na  Na21  1  0.69034600  0.30214400  0.36725900  1.0
  Na  Na22  1  0.16612800  0.19471600  0.36322400  1.0
  Na  Na23  1  0.83387200  0.19471600  0.86322400  1.0
  Na  Na24  1  0.66475200  0.15899800  0.67522500  1.0
  Na  Na25  1  0.33524800  0.15899800  0.17522500  1.0
  Na  Na26  1  0.84100600  0.13384100  0.50428500  1.0
  Na  Na27  1  0.15899400  0.13384100  0.00428500  1.0
  Na  Na28  1  0.18174200  0.06251200  0.74547100  1.0
  Na  Na29  1  0.81825800  0.06251200  0.24547100  1.0
  Na  Na30  1  0.33161900  0.03120600  0.54762400  1.0
  Na  Na31  1  0.66838100  0.03120600  0.04762400  1.0
  Ni  Ni32  1  0.07380400  0.93468700  0.12991100  1.0
  Ni  Ni33  1  0.92619600  0.93468700  0.62991100  1.0
  Ni  Ni34  1  0.41702400  0.52734900  0.62486600  1.0
  Ni  Ni35  1  0.58297600  0.52734900  0.12486600  1.0
  Ni  Ni36  1  0.08726400  0.46526300  0.37654400  1.0
  Ni  Ni37  1  0.91273600  0.46526300  0.87654400  1.0
  Ni  Ni38  1  0.55684000  0.04252100  0.37588000  1.0
  Ni  Ni39  1  0.44316000  0.04252100  0.87588000  1.0
  O  O40  1  0.63787600  0.96336400  0.61754800  1.0
  O  O41  1  0.36212400  0.96336400  0.11754800  1.0
  O  O42  1  0.96459500  0.85661300  0.21469000  1.0
  O  O43  1  0.03540500  0.85661300  0.71469000  1.0
  O  O44  1  0.91222700  0.86522400  0.05888500  1.0
  O  O45  1  0.08777300  0.86522400  0.55888500  1.0
  O  O46  1  0.51219400  0.87240900  0.36871300  1.0
  O  O47  1  0.48780600  0.87240900  0.86871300  1.0
  O  O48  1  0.99758200  0.64134600  0.87320100  1.0
  O  O49  1  0.00241800  0.64134600  0.37320100  1.0
  O  O50  1  0.47298100  0.60661600  0.04163300  1.0
  O  O51  1  0.52701900  0.60661600  0.54163300  1.0
  O  O52  1  0.48440600  0.61124800  0.71222800  1.0
  O  O53  1  0.51559400  0.61124800  0.21222800  1.0
  O  O54  1  0.87725000  0.52065500  0.11527900  1.0
  O  O55  1  0.12275000  0.52065500  0.61527900  1.0
  O  O56  1  0.39274000  0.45843300  0.38117700  1.0
  O  O57  1  0.60726000  0.45843300  0.88117700  1.0
  O  O58  1  0.00087700  0.37825300  0.78777700  1.0
  O  O59  1  0.99912300  0.37825300  0.28777700  1.0
  O  O60  1  0.03489200  0.36454400  0.95572000  1.0
  O  O61  1  0.96510800  0.36454400  0.45572000  1.0
  O  O62  1  0.51834600  0.35458100  0.62847700  1.0
  O  O63  1  0.48165400  0.35458100  0.12847700  1.0
  O  O64  1  0.02645000  0.11469200  0.62759500  1.0
  O  O65  1  0.97355000  0.11469200  0.12759500  1.0
  O  O66  1  0.46660900  0.14933300  0.45003900  1.0
  O  O67  1  0.53339100  0.14933300  0.95003900  1.0
  O  O68  1  0.51654700  0.14725800  0.79269400  1.0
  O  O69  1  0.48345300  0.14725800  0.29269400  1.0
  O  O70  1  0.85813700  0.06662900  0.37801700  1.0
  O  O71  1  0.14186300  0.06662900  0.87801700  1.0

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