K4Zr6CBr18

High-Entropy Materials HEA

MP-ID: mp-663471 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

K4Zr6CBr18

MP-ID

mp-663471

Elements

Sites

Density

3.8045

g/cm³

Volume

940.17

Å³

Cell a

10.4116

Cell b

10.5586

Cell c

10.6576

α Angle

118.50

β Angle

100.02

γ Angle

103.95

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.30	9.5070	44.4	(1,0,0)
10.04	8.8121	40.7	(0,0,1)
10.28	8.6040	40.0	(0,1,0)
10.99	8.0538	9.4	(1,-1,0)
11.14	7.9420	22.2	(1,0,-1)
13.15	6.7336	13.6	(1,-1,1)
13.77	6.4295	14.3	(1,1,-1)
16.28	5.4451	2.4	(1,1,0)
16.47	5.3812	9.2	(1,-1,-1)
16.91	5.2440	12.7	(0,1,-2)
17.34	5.1127	13.2	(0,2,-1)
17.54	5.0574	14.4	(1,-2,1)
17.62	5.0345	2.4	(2,-1,0)
17.83	4.9747	2.3	(1,1,-2)
17.90	4.9560	9.2	(0,1,1)
18.67	4.7535	7.7	(2,0,0)
19.12	4.6424	3.0	(1,0,-2)
19.20	4.6232	4.1	(1,-2,0)
19.50	4.5532	8.4	(0,2,-2)
20.15	4.4061	2.8	(0,0,2)
20.65	4.3020	2.1	(0,2,0)
20.73	4.2856	66.8	(1,-1,2)
21.24	4.1825	21.8	(1,-2,2)
21.69	4.0981	8.1	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.84189

eV/atom

Energy/atom

-2.41699

eV/atom

Energy above Hull

2.7084

eV/atom

Uncorrected Energy

-2.0856

eV/atom

Volume/atom

32.42

Å³

c/a Ratio

1.0236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2825

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.621

Element Family

Metalloid-Nonmetal

Solute Fraction

0.379

Interstitial Fraction

0.034

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4084

J/mol·K

Ω Parameter

1.9238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8770

smaller = more stable mixing

VEC

4.207

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.424

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7295

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvzuj aaacyrzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-663471

Reference Citation

The crystal structure and related material properties of K4Zr6CBr18 were obtained from the Materials Project database (MP-ID: mp-663471, 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_K4Zr6CBr18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41163200
_cell_length_b   10.55862764
_cell_length_c   10.65754653
_cell_angle_alpha   118.50040687
_cell_angle_beta   100.01584499
_cell_angle_gamma   103.94940285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Zr6CBr18
_chemical_formula_sum   'K4 Zr6 C1 Br18'
_cell_volume   940.17075959
_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
  K  K0  1  0.18613300  0.16018300  0.56395000  1.0
  K  K1  1  0.84746100  0.18873300  0.77291300  1.0
  K  K2  1  0.15253900  0.81126700  0.22708700  1.0
  K  K3  1  0.81386700  0.83981700  0.43605000  1.0
  Zr  Zr4  1  0.35308800  0.67050900  0.77423700  1.0
  Zr  Zr5  1  0.36397400  0.49338300  0.13040400  1.0
  Zr  Zr6  1  0.64267600  0.69007700  0.04447900  1.0
  Zr  Zr7  1  0.64691200  0.32949100  0.22576300  1.0
  Zr  Zr8  1  0.35732400  0.30992300  0.95552100  1.0
  Zr  Zr9  1  0.63602600  0.50661700  0.86959600  1.0
  C  C10  1  0.50000000  0.50000000  0.00000000  1.0
  Br  Br11  1  0.82213900  0.31195800  0.11059800  1.0
  Br  Br12  1  0.51414100  0.29505200  0.41062700  1.0
  Br  Br13  1  0.17688300  0.07557500  0.89922900  1.0
  Br  Br14  1  0.17786100  0.68804200  0.88940200  1.0
  Br  Br15  1  0.83043500  0.52255400  0.31284000  1.0
  Br  Br16  1  0.50339100  0.08451700  0.21021300  1.0
  Br  Br17  1  0.79916200  0.51302100  0.71018400  1.0
  Br  Br18  1  0.16956500  0.47744600  0.68716000  1.0
  Br  Br19  1  0.50750200  0.71346600  0.19831400  1.0
  Br  Br20  1  0.81898100  0.72613400  0.90251800  1.0
  Br  Br21  1  0.20083800  0.48697900  0.28981600  1.0
  Br  Br22  1  0.16608300  0.88257300  0.49584400  1.0
  Br  Br23  1  0.49660900  0.91548300  0.78978700  1.0
  Br  Br24  1  0.82311700  0.92442500  0.10077100  1.0
  Br  Br25  1  0.48585900  0.70494800  0.58937300  1.0
  Br  Br26  1  0.18101900  0.27386600  0.09748200  1.0
  Br  Br27  1  0.83391700  0.11742700  0.50415600  1.0
  Br  Br28  1  0.49249800  0.28653400  0.80168600  1.0

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