La8Ni4O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-881290 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La8Ni4O17

MP-ID

mp-881290

Elements

Sites

Density

6.9960

g/cm³

Volume

384.04

Å³

Cell a

6.9027

Cell b

7.7938

Cell c

8.6881

α Angle

116.21

β Angle

97.33

γ Angle

106.57

Space Group

Point Group

Crystal System

Triclinic

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
12.86	6.8847	1.7	(0,1,-1)
14.01	6.3219	2.0	(1,0,0)
23.89	3.7248	10.4	(1,0,-2)
23.89	3.7248	100.0	(1,-2,1)
23.90	3.7239	9.9	(0,0,2)
23.90	3.7231	11.8	(0,2,-1)
25.88	3.4424	1.2	(0,2,-2)
28.23	3.1609	21.1	(2,0,0)
31.25	2.8623	14.8	(2,-2,1)
31.25	2.8620	48.4	(2,0,-2)
31.27	2.8608	48.6	(1,0,2)
31.27	2.8601	5.2	(1,2,-1)
35.41	2.5349	24.3	(2,-2,-1)
35.43	2.5333	48.9	(0,2,1)
35.65	2.5183	22.2	(1,-2,3)
35.66	2.5178	43.3	(1,2,-3)
42.61	2.1220	10.6	(3,-2,1)
42.61	2.1217	6.2	(3,0,-2)
42.63	2.1209	6.0	(2,0,2)
42.64	2.1205	22.2	(2,2,-1)
42.92	2.1073	20.5	(3,0,0)
43.45	2.0825	12.7	(3,-2,-1)
43.67	2.0729	11.1	(2,-2,3)
46.61	1.9486	31.7	(1,0,-4)

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Energy Properties

Formation Energy/atom

-1.51142

eV/atom

Energy/atom

-6.57086

eV/atom

Energy above Hull

1.5139

eV/atom

Uncorrected Energy

-5.8177

eV/atom

Volume/atom

13.24

Å³

c/a Ratio

1.2586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5792

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.586

Element Family

Metalloid-Nonmetal

Solute Fraction

0.414

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9416

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8284

J/mol·K

Ω Parameter

1.0280

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.538%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0487

smaller = more stable mixing

VEC

4.552

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.566

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8571

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.372

Family

O-rich Multi-Component

Matrix Element

O · 0.586

Related Tasks

Related computation task IDs (1)

aaabydru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-881290

Reference Citation

The crystal structure and related material properties of La8Ni4O17 were obtained from the Materials Project database (MP-ID: mp-881290, 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_La8Ni4O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90271700
_cell_length_b   7.79377320
_cell_length_c   8.68805581
_cell_angle_alpha   116.21446261
_cell_angle_beta   97.33405304
_cell_angle_gamma   106.56720581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Ni4O17
_chemical_formula_sum   'La8 Ni4 O17'
_cell_volume   384.04246631
_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
  La  La0  1  0.71700500  0.91835700  0.17214200  1.0
  La  La1  1  0.70730100  0.41425900  0.17545300  1.0
  La  La2  1  0.27981700  0.83553900  0.32672100  1.0
  La  La3  1  0.27453200  0.34511500  0.31844300  1.0
  La  La4  1  0.72376200  0.65262600  0.68668700  1.0
  La  La5  1  0.71307800  0.15897100  0.67831900  1.0
  La  La6  1  0.28584800  0.08621200  0.82306300  1.0
  La  La7  1  0.28859800  0.60300100  0.81366900  1.0
  Ni  Ni8  1  0.99505100  0.25702700  0.49499700  1.0
  Ni  Ni9  1  0.99270800  0.74981100  0.49904400  1.0
  Ni  Ni10  1  0.00052100  0.00468900  0.99829700  1.0
  Ni  Ni11  1  0.00547800  0.48910100  0.00637600  1.0
  O  O12  1  0.34142800  0.93734800  0.08206300  1.0
  O  O13  1  0.34290200  0.36926400  0.15457200  1.0
  O  O14  1  0.96931300  0.63097100  0.23933200  1.0
  O  O15  1  0.97119900  0.12577900  0.24627200  1.0
  O  O16  1  0.65773700  0.27892600  0.42504800  1.0
  O  O17  1  0.65375600  0.79530700  0.41304200  1.0
  O  O18  1  0.01029600  0.50126600  0.50074400  1.0
  O  O19  1  0.34368100  0.30912300  0.51862500  1.0
  O  O20  1  0.34147400  0.70304900  0.58707000  1.0
  O  O21  1  0.01101700  0.99082900  0.50871300  1.0
  O  O22  1  0.00966700  0.87693300  0.75285200  1.0
  O  O23  1  0.66301000  0.10734000  0.91250900  1.0
  O  O24  1  0.49173800  0.81247500  0.87308800  1.0
  O  O25  1  0.66453300  0.48690600  0.91223300  1.0
  O  O26  1  0.98337200  0.37473700  0.74484400  1.0
  O  O27  1  0.05403700  0.24844600  0.00996600  1.0
  O  O28  1  0.97499000  0.75310700  0.99278000  1.0

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