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Al(NCl)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104358 · Space group: P-1 (#2)

Basic Information

Formula
Al(NCl)3
MP-ID
mp-1104358
Elements
3
Sites
14
Density
2.0900
g/cm³
Volume
278.66
ų
Cell a
4.6133
Å
Cell b
6.8392
Å
Cell c
8.9350
Å
α Angle
86.89
°
β Angle
82.32
°
γ Angle
92.28
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.98 6.8214 11.1 (0,1,0)
15.93 5.5643 47.2 (0,1,1)
16.89 5.2498 42.1 (0,1,-1)
20.09 4.4194 55.2 (0,0,2)
22.91 3.8810 9.9 (1,-1,0)
23.32 3.8151 3.8 (0,1,2)
23.96 3.7142 9.9 (1,1,0)
24.28 3.6652 6.4 (1,-1,1)
24.63 3.6143 4.7 (1,1,1)
24.65 3.6113 54.9 (0,1,-2)
25.81 3.4515 8.4 (1,-1,-1)
26.08 3.4167 24.2 (1,0,2)
26.13 3.4107 3.8 (0,2,0)
27.35 3.2612 17.0 (1,1,-1)
27.46 3.2482 3.4 (0,2,1)
28.61 3.1197 1.3 (0,2,-1)
29.10 3.0684 22.9 (1,1,2)
29.36 3.0417 2.2 (1,-1,2)
29.99 2.9796 50.4 (1,0,-2)
31.90 2.8050 28.9 (1,-1,-2)
32.00 2.7971 100.0 (1,-2,0)
32.17 2.7822 41.7 (0,2,2)
32.37 2.7659 5.0 (0,1,3)
33.53 2.6725 92.1 (1,2,0)
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Energy Properties

Formation Energy/atom
0.69397
eV/atom
Energy/atom
-4.20689
eV/atom
Energy above Hull
1.8173
eV/atom
Uncorrected Energy
-6.6928
eV/atom
Volume/atom
19.90
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.035890
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.1329
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.691%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5243
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.694
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.235
Family
N-rich Multi-Component
Matrix Element
N · 0.429

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104358
Reference Citation

The crystal structure and related material properties of Al(NCl)3 were obtained from the Materials Project database (MP-ID: mp-1104358, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Al(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61334306
_cell_length_b   6.83916041
_cell_length_c   8.93501568
_cell_angle_alpha   86.89407772
_cell_angle_beta   82.31909429
_cell_angle_gamma   92.27822973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NCl)3
_chemical_formula_sum   'Al2 N6 Cl6'
_cell_volume   278.65767800
_cell_formula_units_Z   2
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
  Al  Al0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Al  Al1  1  -0.00000000  0.50000000  0.00000000  1.0
  N  N2  1  0.74700023  0.71322563  -0.00188853  1.0
  N  N3  1  0.25299977  0.28677437  0.00188853  1.0
  N  N4  1  0.30603502  0.19681519  0.46446823  1.0
  N  N5  1  0.69396498  0.80318481  0.53553177  1.0
  N  N6  1  0.06890264  0.97706475  0.71033853  1.0
  N  N7  1  0.93109736  0.02293525  0.28966147  1.0
  Cl  Cl8  1  0.98724241  0.47576848  0.75634785  1.0
  Cl  Cl9  1  0.01275759  0.52423152  0.24365215  1.0
  Cl  Cl10  1  0.55171370  0.23677554  0.06407493  1.0
  Cl  Cl11  1  0.44828630  0.76322446  0.93592507  1.0
  Cl  Cl12  1  0.55963773  0.24158775  0.56437826  1.0
  Cl  Cl13  1  0.44036227  0.75841225  0.43562174  1.0
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