NdAl11O18

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780987 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NdAl11O18

MP-ID

mp-780987

Elements

Sites

Density

3.9076

g/cm³

Volume

309.80

Å³

Cell a

5.6111

Cell b

5.6428

Cell c

11.5061

α Angle

102.98

β Angle

89.99

γ Angle

118.42

Space Group

P-1

Point Group

-1

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
7.95	11.1249	4.8	(0,0,1)
18.12	4.8967	41.1	(1,0,0)
18.17	4.8826	17.8	(0,1,-1)
18.49	4.7985	3.6	(0,1,0)
18.52	4.7907	84.0	(1,-1,0)
18.87	4.7028	20.3	(1,0,-1)
19.17	4.6295	68.8	(1,-1,1)
20.71	4.2892	9.2	(1,0,1)
21.14	4.2025	99.5	(0,1,-2)
21.15	4.2016	69.7	(1,-1,-1)
21.97	4.0464	18.0	(0,1,1)
22.65	3.9258	14.6	(1,0,-2)
22.83	3.8953	1.4	(1,-1,2)
24.00	3.7083	20.4	(0,0,3)
25.69	3.4676	11.7	(1,0,2)
26.11	3.4124	25.8	(1,-1,-2)
26.36	3.3814	11.4	(0,1,-3)
27.47	3.2465	4.5	(0,1,2)
28.32	3.1510	12.2	(1,0,-3)
28.41	3.1418	35.6	(1,-1,3)
31.06	2.8790	39.0	(1,1,-1)
31.74	2.8192	16.9	(1,-2,1)
31.85	2.8094	6.0	(1,1,0)
31.91	2.8047	1.9	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.14221

eV/atom

Energy/atom

-4.35888

eV/atom

Energy above Hull

3.6098

eV/atom

Uncorrected Energy

-3.9467

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

2.0506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5493

J/mol·K

Ω Parameter

1.4750

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9194

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7170

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabslhz aaabwbiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780987

Reference Citation

The crystal structure and related material properties of NdAl11O18 were obtained from the Materials Project database (MP-ID: mp-780987, 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_NdAl11O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61114400
_cell_length_b   5.64279203
_cell_length_c   11.50608452
_cell_angle_alpha   102.97977912
_cell_angle_beta   89.98801907
_cell_angle_gamma   118.41713705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAl11O18
_chemical_formula_sum   'Nd1 Al11 O18'
_cell_volume   309.79933257
_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  0.00000000  0.50000000  0.50000000  1.0
  Al  Al1  1  0.39925300  0.87690800  0.21770400  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.89766500  0.36363800  0.22403600  1.0
  Al  Al4  1  0.89207100  0.89060800  0.20708800  1.0
  Al  Al5  1  0.64818000  0.41005000  0.94360100  1.0
  Al  Al6  1  0.54646500  0.83089700  0.62707300  1.0
  Al  Al7  1  0.45353500  0.16910300  0.37292700  1.0
  Al  Al8  1  0.35182000  0.58995000  0.05639900  1.0
  Al  Al9  1  0.10792900  0.10939200  0.79291100  1.0
  Al  Al10  1  0.10233500  0.63636200  0.77596400  1.0
  Al  Al11  1  0.60074700  0.12309200  0.78229600  1.0
  O  O12  1  0.69347900  0.18359800  0.10818500  1.0
  O  O13  1  0.91525100  0.39253400  0.70663700  1.0
  O  O14  1  0.19083300  0.70190400  0.10664600  1.0
  O  O15  1  0.28000400  0.29011300  0.89668500  1.0
  O  O16  1  0.42452100  0.89254400  0.71216100  1.0
  O  O17  1  0.08401000  0.09186500  0.29063000  1.0
  O  O18  1  0.72881700  0.05831200  0.49681400  1.0
  O  O19  1  0.81871700  0.82288600  0.90267700  1.0
  O  O20  1  0.60224300  0.60495400  0.30400900  1.0
  O  O21  1  0.39775700  0.39504600  0.69599100  1.0
  O  O22  1  0.18128300  0.17711400  0.09732300  1.0
  O  O23  1  0.27118300  0.94168800  0.50318600  1.0
  O  O24  1  0.91599000  0.90813500  0.70937000  1.0
  O  O25  1  0.57547900  0.10745600  0.28783900  1.0
  O  O26  1  0.71999600  0.70988700  0.10331500  1.0
  O  O27  1  0.80916700  0.29809600  0.89335400  1.0
  O  O28  1  0.30652100  0.81640200  0.89181500  1.0
  O  O29  1  0.08474900  0.60746600  0.29336300  1.0

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