Cs7K(CrN2)8

High-Entropy Materials HEA

MP-ID: mp-3292375 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Cs7K(CrN2)8

MP-ID

mp-3292375

Elements

Sites

Density

4.9388

g/cm³

Volume

541.16

Å³

Cell a

5.7594

Cell b

8.1551

Cell c

11.5220

α Angle

90.00

β Angle

90.01

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
7.67	11.5220	3.5	(0,0,1)
10.85	8.1551	1.5	(0,1,0)
13.30	6.6564	2.5	(0,1,1)
15.38	5.7610	1.0	(0,0,2)
15.38	5.7594	1.1	(1,0,0)
18.86	4.7053	10.1	(0,1,2)
18.86	4.7044	10.4	(1,1,0)
20.39	4.3556	1.4	(1,1,-1)
20.39	4.3552	1.2	(1,1,1)
23.14	3.8439	1.0	(0,2,1)
24.43	3.6441	1.0	(1,1,-2)
24.43	3.6436	1.0	(1,1,2)
31.03	2.8818	100.0	(1,2,-2)
31.04	2.8815	99.9	(1,2,2)
31.05	2.8805	49.9	(0,0,4)
31.06	2.8797	50.0	(2,0,0)
36.55	2.4584	7.6	(0,3,2)
36.55	2.4583	7.3	(1,3,0)
36.58	2.4567	7.6	(1,1,-4)
36.58	2.4564	7.5	(1,1,4)
36.58	2.4563	7.5	(2,1,-2)
36.59	2.4561	7.4	(2,1,2)
38.26	2.3527	1.5	(0,2,4)
38.26	2.3522	1.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.56933

eV/atom

Energy/atom

-14.58258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5826

eV/atom

Volume/atom

16.91

Å³

c/a Ratio

2.0006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9851

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1339

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4274

J/mol·K

Ω Parameter

0.1368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9569

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8179

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfijv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292375

Reference Citation

The crystal structure and related material properties of Cs7K(CrN2)8 were obtained from the Materials Project database (MP-ID: mp-3292375, 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_Cs7K(CrN2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75935017
_cell_length_b   8.15504578
_cell_length_c   11.52195744
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00933712
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs7K(CrN2)8
_chemical_formula_sum   'Cs7 K1 Cr8 N16'
_cell_volume   541.16057415
_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
  Cs  Cs0  1  0.25000000  0.87478649  0.50000000  1.0
  Cs  Cs1  1  0.25000000  0.88307227  0.00000000  1.0
  Cs  Cs2  1  0.75000000  0.12731381  0.50000000  1.0
  Cs  Cs3  1  0.74718311  0.37011004  0.24455505  1.0
  Cs  Cs4  1  0.24715794  0.62500594  0.24901100  1.0
  Cs  Cs5  1  0.25284206  0.62500594  0.75098900  1.0
  Cs  Cs6  1  0.75281689  0.37011004  0.75544495  1.0
  K  K7  1  0.75000000  0.12133164  0.00000000  1.0
  Cr  Cr8  1  0.25000000  0.37364955  0.00000000  1.0
  Cr  Cr9  1  0.75000000  0.62542690  0.50000000  1.0
  Cr  Cr10  1  0.75000000  0.62489039  0.00000000  1.0
  Cr  Cr11  1  0.25000000  0.37541407  0.50000000  1.0
  Cr  Cr12  1  0.24787054  0.12506433  0.24999097  1.0
  Cr  Cr13  1  0.74788474  0.87571014  0.24917132  1.0
  Cr  Cr14  1  0.75211526  0.87571014  0.75082868  1.0
  Cr  Cr15  1  0.25212946  0.12506433  0.75000903  1.0
  N  N16  1  0.99639596  0.00159687  0.24879190  1.0
  N  N17  1  0.49765458  0.99977952  0.24898168  1.0
  N  N18  1  0.00234542  0.99977952  0.75101832  1.0
  N  N19  1  0.50360404  0.00159687  0.75120810  1.0
  N  N20  1  0.24905566  0.25006942  0.37489687  1.0
  N  N21  1  0.74905676  0.75137573  0.12423590  1.0
  N  N22  1  0.75094324  0.75137573  0.87576410  1.0
  N  N23  1  0.25094434  0.25006942  0.62510313  1.0
  N  N24  1  0.75074569  0.75041452  0.62526353  1.0
  N  N25  1  0.25081367  0.24896091  0.87570603  1.0
  N  N26  1  0.24918633  0.24896091  0.12429397  1.0
  N  N27  1  0.74925431  0.75041452  0.37473647  1.0
  N  N28  1  0.50001856  0.50026346  0.49995302  1.0
  N  N29  1  0.99923982  0.49870856  0.00003758  1.0
  N  N30  1  0.50076018  0.49870856  0.99996242  1.0
  N  N31  1  0.99998144  0.50026346  0.50004698  1.0

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