NaCe4I7N2

High-Entropy Materials HEA

MP-ID: mp-646565 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

NaCe4I7N2

MP-ID

mp-646565

Elements

Sites

Density

5.2138

g/cm³

Volume

1,910.70

Å³

Cell a

11.1800

Cell b

11.9258

Cell c

14.3306

α Angle

89.99

β Angle

89.83

γ Angle

90.01

Space Group

Pna2_1

Point Group

mm2

Crystal System

Orthorhombic

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
10.02	8.8278	64.7	(1,0,1)
10.05	8.8018	63.1	(1,0,-1)
12.35	7.1652	14.3	(0,0,2)
20.12	4.4139	5.2	(2,0,2)
20.18	4.4009	4.9	(2,0,-2)
20.19	4.3975	17.1	(1,0,3)
20.24	4.3879	17.0	(1,0,-3)
20.93	4.2438	2.1	(1,-2,2)
20.93	4.2437	2.1	(1,2,2)
20.96	4.2384	2.1	(1,-2,-2)
20.96	4.2375	2.1	(1,2,-2)
21.47	4.1396	2.0	(2,-1,2)
21.47	4.1394	2.0	(2,1,2)
21.52	4.1291	2.0	(2,-1,-2)
21.52	4.1284	2.0	(2,1,-2)
21.54	4.1260	1.3	(1,1,3)
21.54	4.1259	1.3	(1,-1,3)
21.58	4.1182	1.3	(1,-1,-3)
21.58	4.1177	1.3	(1,1,-3)
21.79	4.0786	2.0	(2,-2,0)
21.80	4.0778	2.0	(2,2,0)
22.65	3.9250	1.2	(2,-2,1)
22.66	3.9245	1.2	(2,2,1)
22.68	3.9206	1.2	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-1.48376

eV/atom

Energy/atom

-5.22905

eV/atom

Energy above Hull

0.1841

eV/atom

Uncorrected Energy

-5.1775

eV/atom

Volume/atom

34.12

Å³

c/a Ratio

1.2818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9981

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.2201

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8079

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.629

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabkulx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646565

Reference Citation

The crystal structure and related material properties of NaCe4I7N2 were obtained from the Materials Project database (MP-ID: mp-646565, 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_NaCe4I7N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18002698
_cell_length_b   11.92581390
_cell_length_c   14.33055019
_cell_angle_alpha   89.99324038
_cell_angle_beta   89.82573172
_cell_angle_gamma   90.01163463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCe4I7N2
_chemical_formula_sum   'Na4 Ce16 I28 N8'
_cell_volume   1910.69656666
_cell_formula_units_Z   4
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  0.04728605  0.24973968  0.90644052  1.0
  Na  Na1  1  0.95262388  0.74973838  0.09357874  1.0
  Na  Na2  1  0.54687122  0.74975363  0.59341250  1.0
  Na  Na3  1  0.45294737  0.24974099  0.40659807  1.0
  Ce  Ce4  1  0.12050054  0.31310936  0.58714833  1.0
  Ce  Ce5  1  0.37930732  0.31331954  0.08719076  1.0
  Ce  Ce6  1  0.87900994  0.81369414  0.41292346  1.0
  Ce  Ce7  1  0.62320714  0.07719814  0.08517339  1.0
  Ce  Ce8  1  0.12401089  0.57732333  0.41444785  1.0
  Ce  Ce9  1  0.91358957  0.31928917  0.39876120  1.0
  Ce  Ce10  1  0.58584838  0.31979574  0.89869097  1.0
  Ce  Ce11  1  0.08582582  0.81982614  0.60130042  1.0
  Ce  Ce12  1  0.87633605  0.07724146  0.58560859  1.0
  Ce  Ce13  1  0.39550878  0.05658187  0.91228034  1.0
  Ce  Ce14  1  0.37703030  0.57752612  0.91495278  1.0
  Ce  Ce15  1  0.89557195  0.55673999  0.58758487  1.0
  Ce  Ce16  1  0.10428206  0.05672355  0.41226958  1.0
  Ce  Ce17  1  0.60484417  0.55687252  0.08785624  1.0
  Ce  Ce18  1  0.62097136  0.81326652  0.91267084  1.0
  Ce  Ce19  1  0.41435365  0.81970908  0.10141279  1.0
  I  I20  1  0.09975762  0.82975590  0.26482780  1.0
  I  I21  1  0.31605043  0.29844958  0.79868484  1.0
  I  I22  1  0.31189149  0.78890348  0.47073707  1.0
  I  I23  1  0.86995160  0.08732697  0.27519986  1.0
  I  I24  1  0.34893707  0.45801294  0.51808041  1.0
  I  I25  1  0.31766128  0.11018159  0.55188002  1.0
  I  I26  1  0.59937313  0.32968032  0.23503265  1.0
  I  I27  1  0.81556610  0.79853811  0.70117015  1.0
  I  I28  1  0.57381803  0.53691044  0.75053051  1.0
  I  I29  1  0.18863126  0.78864894  0.97111434  1.0
  I  I30  1  0.18168618  0.11048303  0.05217976  1.0
  I  I31  1  0.12985991  0.58765233  0.72459973  1.0
  I  I32  1  0.81834495  0.61047723  0.94774395  1.0
  I  I33  1  0.15146577  0.45807876  0.01831140  1.0
  I  I34  1  0.40071445  0.82969137  0.76504684  1.0
  I  I35  1  0.18438627  0.29831410  0.29875640  1.0
  I  I36  1  0.36934856  0.58725819  0.22509148  1.0
  I  I37  1  0.63073722  0.08733926  0.77489682  1.0
  I  I38  1  0.84861110  0.95808915  0.98163525  1.0
  I  I39  1  0.92678870  0.53663274  0.25078769  1.0
  I  I40  1  0.68229255  0.61041025  0.44816656  1.0
  I  I41  1  0.65092490  0.95825726  0.48206095  1.0
  I  I42  1  0.68805141  0.28863720  0.52938766  1.0
  I  I43  1  0.42616292  0.03669577  0.24932728  1.0
  I  I44  1  0.68395946  0.79839345  0.20138095  1.0
  I  I45  1  0.90003776  0.32975482  0.73513910  1.0
  I  I46  1  0.81154187  0.28878151  0.02898983  1.0
  I  I47  1  0.07323004  0.03682732  0.74928125  1.0
  N  N48  1  0.00342106  0.19126375  0.49711803  1.0
  N  N49  1  0.98708934  0.94251149  0.50353307  1.0
  N  N50  1  0.99647469  0.69132807  0.50260628  1.0
  N  N51  1  0.51277090  0.94225363  0.00324945  1.0
  N  N52  1  0.48754107  0.44255184  0.99680051  1.0
  N  N53  1  0.49630903  0.19127873  0.99703738  1.0
  N  N54  1  0.01266184  0.44234254  0.49625220  1.0
  N  N55  1  0.50402359  0.69145861  0.00306025  1.0

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