Ca8Zn(FeN4)2

High-Entropy Materials HEA

MP-ID: mp-3294773 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca8Zn(FeN4)2

MP-ID

mp-3294773

Elements

Sites

Density

3.3418

g/cm³

Volume

303.00

Å³

Cell a

9.2463

Cell b

4.9812

Cell c

7.1206

α Angle

90.00

β Angle

74.23

γ Angle

74.37

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
10.36	8.5426	4.2	(1,0,0)
14.13	6.2671	4.2	(1,0,1)
18.55	4.7821	1.9	(0,1,0)
18.78	4.7243	15.0	(1,0,-1)
20.80	4.2713	4.6	(2,0,0)
21.19	4.1923	4.1	(2,0,1)
21.83	4.0716	41.6	(0,1,-1)
23.73	3.7494	23.2	(1,-1,0)
27.58	3.2345	7.3	(2,0,-1)
28.48	3.1335	8.0	(2,0,2)
29.22	3.0561	2.1	(1,-1,-1)
30.41	2.9394	8.4	(3,0,1)
30.81	2.9017	10.9	(1,0,-2)
30.95	2.8895	14.7	(0,1,-2)
30.95	2.8895	14.7	(1,1,2)
31.40	2.8491	43.1	(2,-1,1)
31.42	2.8475	18.6	(3,0,0)
31.76	2.8178	17.6	(2,-1,0)
32.00	2.7969	4.0	(1,-1,2)
32.00	2.7969	4.0	(2,1,2)
33.42	2.6811	59.0	(1,1,-2)
34.87	2.5733	1.8	(3,0,2)
36.06	2.4906	100.0	(1,2,0)
36.30	2.4746	26.6	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.91845

eV/atom

Energy/atom

-9.71180

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7118

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

0.7701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.421

Element Family

Alkali-AlkEarth

Solute Fraction

0.579

Interstitial Fraction

0.421

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1204

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3147

J/mol·K

Ω Parameter

0.0733

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.576%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9410

smaller = more stable mixing

VEC

4.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-91.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8082

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294773

Reference Citation

The crystal structure and related material properties of Ca8Zn(FeN4)2 were obtained from the Materials Project database (MP-ID: mp-3294773, 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_Ca8Zn(FeN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24630467
_cell_length_b   4.98117193
_cell_length_c   7.12055361
_cell_angle_alpha   90.00000925
_cell_angle_beta   74.23022083
_cell_angle_gamma   74.37381526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8Zn(FeN4)2
_chemical_formula_sum   'Ca8 Zn1 Fe2 N8'
_cell_volume   302.99595220
_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  0.06435505  0.96782297  0.75011480  1.0
  Ca  Ca1  1  0.93564495  0.03217703  0.24988520  1.0
  Ca  Ca2  1  0.66239608  0.66880296  0.46849266  1.0
  Ca  Ca3  1  0.33760392  0.33119704  0.53150734  1.0
  Ca  Ca4  1  0.81205947  0.59397127  0.96776268  1.0
  Ca  Ca5  1  0.18794053  0.40602873  0.03223732  1.0
  Ca  Ca6  1  0.60289096  0.19855452  0.81030391  1.0
  Ca  Ca7  1  0.39710904  0.80144548  0.18969609  1.0
  Zn  Zn8  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe9  1  0.37947432  0.81026184  0.79215092  1.0
  Fe  Fe10  1  0.62052568  0.18973816  0.20784908  1.0
  N  N11  1  0.20725613  0.89637244  0.99461189  1.0
  N  N12  1  0.79274387  0.10362756  0.00538811  1.0
  N  N13  1  0.35007862  0.82496119  0.55786014  1.0
  N  N14  1  0.64992138  0.17503881  0.44213986  1.0
  N  N15  1  0.56886676  0.71556712  0.82743440  1.0
  N  N16  1  0.43113324  0.28443288  0.17256560  1.0
  N  N17  1  0.05928669  0.47035716  0.72803842  1.0
  N  N18  1  0.94071331  0.52964284  0.27196158  1.0

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