Ce3NCl6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-667362 · Space group: Pbca (#61)
Basic Information
Formula
Ce3NCl6
MP-ID
mp-667362
Elements
3
Sites
80
Density
4.3358
g/cm³
Volume
1,982.57
ų
Cell a
10.6582
Å
Cell b
11.2584
Å
Cell c
16.5223
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.71 | 8.2611 | 60.7 | (0,0,2) |
| 12.63 | 7.0090 | 58.4 | (1,1,1) |
| 13.56 | 6.5294 | 2.9 | (1,0,2) |
| 15.69 | 5.6482 | 39.5 | (1,1,2) |
| 15.74 | 5.6292 | 28.6 | (0,2,0) |
| 16.64 | 5.3291 | 3.3 | (2,0,0) |
| 18.42 | 4.8167 | 7.1 | (2,1,0) |
| 18.62 | 4.7660 | 8.1 | (1,2,1) |
| 19.08 | 4.6519 | 16.4 | (0,2,2) |
| 19.19 | 4.6242 | 8.2 | (2,1,1) |
| 19.78 | 4.4874 | 14.9 | (1,1,3) |
| 19.83 | 4.4782 | 21.2 | (2,0,2) |
| 22.59 | 3.9367 | 16.1 | (0,2,3) |
| 22.98 | 3.8700 | 38.9 | (2,2,0) |
| 23.09 | 3.8515 | 59.0 | (1,0,4) |
| 23.61 | 3.7680 | 4.0 | (2,2,1) |
| 24.10 | 3.6928 | 3.6 | (1,2,3) |
| 24.43 | 3.6441 | 10.3 | (1,1,4) |
| 24.55 | 3.6257 | 43.4 | (2,1,3) |
| 25.42 | 3.5045 | 13.4 | (2,2,2) |
| 25.74 | 3.4612 | 43.6 | (1,3,1) |
| 26.77 | 3.3302 | 3.3 | (0,2,4) |
| 26.86 | 3.3190 | 36.3 | (3,1,1) |
| 28.07 | 3.1787 | 18.0 | (1,2,4) |
Energy Properties
Formation Energy/atom
-2.47383
eV/atom
Energy/atom
-6.19786
eV/atom
Energy above Hull
0.0261
eV/atom
Uncorrected Energy
-5.8295
eV/atom
Volume/atom
24.78
ų
c/a Ratio
1.5502
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.5096
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.007320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.100
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.2425
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.531%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9277
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.229
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Interstitial Alloy
Matrix Element
Cl · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-667362
Reference Citation
The crystal structure and related material properties of Ce3NCl6 were obtained from the Materials Project database (MP-ID: mp-667362, 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_Ce3NCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65817981
_cell_length_b 11.25835733
_cell_length_c 16.52225887
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3NCl6
_chemical_formula_sum 'Ce24 N8 Cl48'
_cell_volume 1982.56526888
_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
Ce Ce0 1 0.51314675 0.21207243 0.45187792 1.0
Ce Ce1 1 0.65737888 0.46410986 0.32410709 1.0
Ce Ce2 1 0.36078816 0.97820280 0.93752674 1.0
Ce Ce3 1 0.65737888 0.03589014 0.82410709 1.0
Ce Ce4 1 0.15737888 0.03589014 0.67589291 1.0
Ce Ce5 1 0.01314675 0.21207243 0.04812208 1.0
Ce Ce6 1 0.98685325 0.78792757 0.95187792 1.0
Ce Ce7 1 0.48685325 0.78792757 0.54812208 1.0
Ce Ce8 1 0.63921184 0.47820280 0.56247326 1.0
Ce Ce9 1 0.34262112 0.53589014 0.67589291 1.0
Ce Ce10 1 0.86078816 0.52179720 0.06247326 1.0
Ce Ce11 1 0.01314675 0.28792757 0.54812208 1.0
Ce Ce12 1 0.34262112 0.96410986 0.17589291 1.0
Ce Ce13 1 0.15737888 0.46410986 0.17589291 1.0
Ce Ce14 1 0.13921184 0.02179720 0.43752674 1.0
Ce Ce15 1 0.84262112 0.96410986 0.32410709 1.0
Ce Ce16 1 0.36078816 0.52179720 0.43752674 1.0
Ce Ce17 1 0.51314675 0.28792757 0.95187792 1.0
Ce Ce18 1 0.98685325 0.71207243 0.45187792 1.0
Ce Ce19 1 0.13921184 0.47820280 0.93752674 1.0
Ce Ce20 1 0.86078816 0.97820280 0.56247326 1.0
Ce Ce21 1 0.84262112 0.53589014 0.82410709 1.0
Ce Ce22 1 0.63921184 0.02179720 0.06247326 1.0
Ce Ce23 1 0.48685325 0.71207243 0.04812208 1.0
N N24 1 0.94989709 0.59095670 0.93994079 1.0
N N25 1 0.05010291 0.40904330 0.06005921 1.0
N N26 1 0.55010291 0.09095670 0.93994079 1.0
N N27 1 0.94989709 0.90904330 0.43994079 1.0
N N28 1 0.44989709 0.90904330 0.06005921 1.0
N N29 1 0.05010291 0.09095670 0.56005921 1.0
N N30 1 0.55010291 0.40904330 0.43994079 1.0
N N31 1 0.44989709 0.59095670 0.56005921 1.0
Cl Cl32 1 0.62981090 0.56103353 0.16021797 1.0
Cl Cl33 1 0.87018910 0.06103353 0.16021797 1.0
Cl Cl34 1 0.66727856 0.21400178 0.31376264 1.0
Cl Cl35 1 0.66727856 0.28599822 0.81376264 1.0
Cl Cl36 1 0.14336209 0.53024820 0.55300842 1.0
Cl Cl37 1 0.89718472 0.42071638 0.22597472 1.0
Cl Cl38 1 0.35663791 0.03024820 0.55300842 1.0
Cl Cl39 1 0.16727856 0.28599822 0.68623736 1.0
Cl Cl40 1 0.46943924 0.18592567 0.12349384 1.0
Cl Cl41 1 0.24895006 0.28383098 0.45450162 1.0
Cl Cl42 1 0.03056076 0.68592567 0.12349384 1.0
Cl Cl43 1 0.25104994 0.78383098 0.45450162 1.0
Cl Cl44 1 0.10281528 0.92071638 0.27402528 1.0
Cl Cl45 1 0.96943924 0.31407433 0.87650616 1.0
Cl Cl46 1 0.37018910 0.43896647 0.83978203 1.0
Cl Cl47 1 0.96943924 0.18592567 0.37650616 1.0
Cl Cl48 1 0.16727856 0.21400178 0.18623736 1.0
Cl Cl49 1 0.12981090 0.93896647 0.83978203 1.0
Cl Cl50 1 0.33272144 0.71400178 0.18623736 1.0
Cl Cl51 1 0.03056076 0.81407433 0.62349384 1.0
Cl Cl52 1 0.14336209 0.96975180 0.05300842 1.0
Cl Cl53 1 0.25104994 0.71616902 0.95450162 1.0
Cl Cl54 1 0.62981090 0.93896647 0.66021797 1.0
Cl Cl55 1 0.64336209 0.96975180 0.44699158 1.0
Cl Cl56 1 0.12981090 0.56103353 0.33978203 1.0
Cl Cl57 1 0.89718472 0.07928362 0.72597472 1.0
Cl Cl58 1 0.60281528 0.57928362 0.72597472 1.0
Cl Cl59 1 0.39718472 0.42071638 0.27402528 1.0
Cl Cl60 1 0.75104994 0.78383098 0.04549838 1.0
Cl Cl61 1 0.24895006 0.21616902 0.95450162 1.0
Cl Cl62 1 0.39718472 0.07928362 0.77402528 1.0
Cl Cl63 1 0.83272144 0.78599822 0.81376264 1.0
Cl Cl64 1 0.85663791 0.46975180 0.44699158 1.0
Cl Cl65 1 0.64336209 0.53024820 0.94699158 1.0
Cl Cl66 1 0.33272144 0.78599822 0.68623736 1.0
Cl Cl67 1 0.35663791 0.46975180 0.05300842 1.0
Cl Cl68 1 0.10281528 0.57928362 0.77402528 1.0
Cl Cl69 1 0.60281528 0.92071638 0.22597472 1.0
Cl Cl70 1 0.53056076 0.81407433 0.87650616 1.0
Cl Cl71 1 0.53056076 0.68592567 0.37650616 1.0
Cl Cl72 1 0.83272144 0.71400178 0.31376264 1.0
Cl Cl73 1 0.37018910 0.06103353 0.33978203 1.0
Cl Cl74 1 0.87018910 0.43896647 0.66021797 1.0
Cl Cl75 1 0.75104994 0.71616902 0.54549838 1.0
Cl Cl76 1 0.74895006 0.21616902 0.54549838 1.0
Cl Cl77 1 0.85663791 0.03024820 0.94699158 1.0
Cl Cl78 1 0.74895006 0.28383098 0.04549838 1.0
Cl Cl79 1 0.46943924 0.31407433 0.62349384 1.0
