Ca16(SiN2)17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019552 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ca16(SiN2)17

MP-ID

mp-1019552

Elements

Sites

Density

3.0764

g/cm³

Volume

860.88

Å³

Cell a

10.6779

Cell b

10.6779

Cell c

10.6779

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.15	8.7185	2.0	(1,1,1)
11.72	7.5504	15.5	(1,1,0)
16.60	5.3390	11.7	(2,1,1)
19.50	4.5531	1.8	(2,2,1)
20.37	4.3592	4.6	(2,2,2)
23.57	3.7752	1.2	(2,2,0)
25.72	3.4644	12.3	(3,2,2)
26.40	3.3767	9.4	(3,2,1)
28.97	3.0824	19.1	(3,3,2)
30.77	2.9062	50.2	(3,3,3)
33.57	2.6695	100.0	(4,2,2)
35.16	2.5525	9.9	(4,3,2)
35.67	2.5168	35.5	(4,3,3)
37.67	2.3877	32.6	(4,3,1)
39.12	2.3029	4.0	(4,4,3)
39.59	2.2765	25.2	(4,4,2)
41.43	2.1796	27.4	(4,4,4)
42.76	2.1145	6.7	(5,3,3)
43.20	2.0941	1.7	(5,3,2)
44.92	2.0179	8.2	(5,4,3)
46.17	1.9660	7.1	(5,4,4)
48.21	1.8876	9.9	(4,4,0)
49.40	1.8449	4.4	(5,5,3)
49.79	1.8312	7.3	(5,5,4)

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Energy Properties

Formation Energy/atom

-1.36736

eV/atom

Energy/atom

-7.45425

eV/atom

Energy above Hull

0.0257

eV/atom

Uncorrected Energy

-7.2711

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9821

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.507

Element Family

Metalloid-Nonmetal

Solute Fraction

0.493

Interstitial Fraction

0.761

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0342

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5984

J/mol·K

Ω Parameter

0.0698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.843%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8490

smaller = more stable mixing

VEC

4.030

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-89.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9414

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.496

Family

Interstitial Alloy

Matrix Element

N · 0.507

Related Tasks

Related computation task IDs (2)

aaacgbqf aaaczftt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019552

Reference Citation

The crystal structure and related material properties of Ca16(SiN2)17 were obtained from the Materials Project database (MP-ID: mp-1019552, 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_Ca16(SiN2)17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.67789364
_cell_length_b   10.67789364
_cell_length_c   10.67789364
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca16(SiN2)17
_chemical_formula_sum   'Ca16 Si17 N34'
_cell_volume   860.87832582
_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
  Ca  Ca0  1  0.71104300  0.28895700  0.71104300  1.0
  Ca  Ca1  1  0.28895700  0.71104300  0.71104300  1.0
  Ca  Ca2  1  0.28895700  0.28895700  0.71104300  1.0
  Ca  Ca3  1  0.28895700  0.71104300  0.28895700  1.0
  Ca  Ca4  1  0.71104300  0.71104300  0.28895700  1.0
  Ca  Ca5  1  0.71104300  0.28895700  0.28895700  1.0
  Ca  Ca6  1  0.50320900  0.50320900  0.99679100  1.0
  Ca  Ca7  1  0.99679100  0.50320900  0.99679100  1.0
  Ca  Ca8  1  0.50320900  0.99679100  0.99679100  1.0
  Ca  Ca9  1  0.99679100  0.99679100  0.50320900  1.0
  Ca  Ca10  1  0.50320900  0.99679100  0.50320900  1.0
  Ca  Ca11  1  0.99679100  0.50320900  0.50320900  1.0
  Ca  Ca12  1  0.07691800  0.07691800  0.07691800  1.0
  Ca  Ca13  1  0.76924600  0.07691800  0.07691800  1.0
  Ca  Ca14  1  0.07691800  0.76924600  0.07691800  1.0
  Ca  Ca15  1  0.07691800  0.07691800  0.76924600  1.0
  Si  Si16  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si17  1  0.36528200  0.36528200  0.90415500  1.0
  Si  Si18  1  0.36528200  0.90415500  0.36528200  1.0
  Si  Si19  1  0.90415500  0.36528200  0.36528200  1.0
  Si  Si20  1  0.36528200  0.36528200  0.36528200  1.0
  Si  Si21  1  0.18052200  0.45843400  0.18052200  1.0
  Si  Si22  1  0.18052200  0.18052200  0.18052200  1.0
  Si  Si23  1  0.45843400  0.18052200  0.18052200  1.0
  Si  Si24  1  0.18052200  0.18052200  0.45843400  1.0
  Si  Si25  1  0.86330900  0.41007300  0.86330900  1.0
  Si  Si26  1  0.86330900  0.86330900  0.86330900  1.0
  Si  Si27  1  0.41007300  0.86330900  0.86330900  1.0
  Si  Si28  1  0.86330900  0.86330900  0.41007300  1.0
  Si  Si29  1  0.67771800  0.67771800  0.96684600  1.0
  Si  Si30  1  0.67771800  0.96684600  0.67771800  1.0
  Si  Si31  1  0.96684600  0.67771800  0.67771800  1.0
  Si  Si32  1  0.67771800  0.67771800  0.67771800  1.0
  N  N33  1  0.43189800  0.43189800  0.70430600  1.0
  N  N34  1  0.43189800  0.70430600  0.43189800  1.0
  N  N35  1  0.70430600  0.43189800  0.43189800  1.0
  N  N36  1  0.43189800  0.43189800  0.43189800  1.0
  N  N37  1  0.25062100  0.51746700  0.98129100  1.0
  N  N38  1  0.25062100  0.25062100  0.98129100  1.0
  N  N39  1  0.51746700  0.25062100  0.98129100  1.0
  N  N40  1  0.25062100  0.98129100  0.51746700  1.0
  N  N41  1  0.51746700  0.98129100  0.25062100  1.0
  N  N42  1  0.25062100  0.98129100  0.25062100  1.0
  N  N43  1  0.98129100  0.25062100  0.25062100  1.0
  N  N44  1  0.98129100  0.51746700  0.25062100  1.0
  N  N45  1  0.98129100  0.25062100  0.51746700  1.0
  N  N46  1  0.51746700  0.25062100  0.25062100  1.0
  N  N47  1  0.25062100  0.25062100  0.51746700  1.0
  N  N48  1  0.25062100  0.51746700  0.25062100  1.0
  N  N49  1  0.25000000  0.25000000  0.25000000  1.0
  N  N50  1  0.75000000  0.75000000  0.75000000  1.0
  N  N51  1  0.74983700  0.48125600  0.01906900  1.0
  N  N52  1  0.74983700  0.74983700  0.01906900  1.0
  N  N53  1  0.48125600  0.74983700  0.01906900  1.0
  N  N54  1  0.74983700  0.01906900  0.48125600  1.0
  N  N55  1  0.48125600  0.01906900  0.74983700  1.0
  N  N56  1  0.74983700  0.01906900  0.74983700  1.0
  N  N57  1  0.01906900  0.74983700  0.74983700  1.0
  N  N58  1  0.01906900  0.48125600  0.74983700  1.0
  N  N59  1  0.01906900  0.74983700  0.48125600  1.0
  N  N60  1  0.48125600  0.74983700  0.74983700  1.0
  N  N61  1  0.74983700  0.74983700  0.48125600  1.0
  N  N62  1  0.74983700  0.48125600  0.74983700  1.0
  N  N63  1  0.92714400  0.21856900  0.92714400  1.0
  N  N64  1  0.92714400  0.92714400  0.92714400  1.0
  N  N65  1  0.21856900  0.92714400  0.92714400  1.0
  N  N66  1  0.92714400  0.92714400  0.21856900  1.0

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