Cr3Co3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-757879 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cr3Co3(SbO8)2

MP-ID

mp-757879

Elements

Sites

Density

5.3956

g/cm³

Volume

256.15

Å³

Cell a

5.7026

Cell b

5.6966

Cell c

9.1200

α Angle

89.19

β Angle

89.78

γ Angle

120.15

Space Group

Point Group

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
9.70	9.1183	1.3	(0,0,0,1)
17.96	4.9396	12.2	(1,-1,0,0)
17.99	4.9308	14.6	(1,0,-1,0)
18.01	4.9252	8.3	(0,1,-1,0)
19.47	4.5592	74.5	(0,0,0,2)
20.33	4.3675	100.0	(0,1,-1,1)
20.37	4.3605	99.9	(1,0,-1,1)
20.40	4.3540	97.1	(1,-1,0,-1)
20.50	4.3326	97.0	(1,-1,0,1)
20.59	4.3145	90.4	(1,0,-1,-1)
20.66	4.3002	95.3	(0,1,-1,-1)
26.39	3.3771	21.7	(0,1,-1,2)
26.46	3.3689	35.9	(1,0,-1,2)
26.53	3.3602	31.4	(1,-1,0,-2)
26.69	3.3404	34.4	(1,-1,0,2)
26.80	3.3265	33.5	(1,0,-1,-2)
26.89	3.3152	29.3	(0,1,-1,-2)
31.37	2.8513	10.5	(2,-1,-1,0)
31.41	2.8480	9.9	(1,-2,1,0)
31.47	2.8430	10.0	(1,1,-2,0)
34.38	2.6083	40.2	(0,1,-1,3)
34.47	2.6022	26.6	(1,0,-1,3)
34.56	2.5955	30.5	(1,-1,0,-3)
34.75	2.5819	28.1	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-1.61929

eV/atom

Energy/atom

-7.36033

eV/atom

Energy above Hull

0.1000

eV/atom

Uncorrected Energy

-11.2398

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

1.5993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0016

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

4.4295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7595

smaller = more stable mixing

VEC

4.958

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlbf aaagjcqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757879

Reference Citation

The crystal structure and related material properties of Cr3Co3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-757879, 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_Cr3Co3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70262412
_cell_length_b   5.69662076
_cell_length_c   9.11996341
_cell_angle_alpha   89.19242926
_cell_angle_beta   89.77700943
_cell_angle_gamma   120.14798794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Co3(SbO8)2
_chemical_formula_sum   'Cr3 Co3 Sb2 O16'
_cell_volume   256.14631827
_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
  Cr  Cr0  1  0.15802695  0.82454721  0.20578723  1.0
  Cr  Cr1  1  0.16636491  0.33788781  0.22344673  1.0
  Cr  Cr2  1  0.33175382  0.16787051  0.70932910  1.0
  Co  Co3  1  0.65310227  0.82414072  0.21096947  1.0
  Co  Co4  1  0.82833434  0.66047676  0.71456666  1.0
  Co  Co5  1  0.82877655  0.17176265  0.71457414  1.0
  Sb  Sb6  1  0.34937171  0.68181954  0.49211842  1.0
  Sb  Sb7  1  0.66940890  0.32743170  0.98820951  1.0
  O  O8  1  0.17098321  0.84435228  0.60472541  1.0
  O  O9  1  0.03948921  0.52285058  0.34288694  1.0
  O  O10  1  0.32749560  0.65549826  0.10431803  1.0
  O  O11  1  0.98887642  0.99600690  0.30376943  1.0
  O  O12  1  0.98776758  0.99331992  0.80397799  1.0
  O  O13  1  0.17134260  0.33691866  0.60740639  1.0
  O  O14  1  0.48227275  0.96423050  0.33005043  1.0
  O  O15  1  0.48367227  0.51808399  0.34089131  1.0
  O  O16  1  0.33169468  0.16069153  0.10500122  1.0
  O  O17  1  0.68722064  0.84871542  0.59954090  1.0
  O  O18  1  0.51821445  0.47995142  0.83593609  1.0
  O  O19  1  0.51564188  0.03394573  0.83428684  1.0
  O  O20  1  0.67503053  0.34141075  0.60845008  1.0
  O  O21  1  0.83313504  0.66583191  0.10369667  1.0
  O  O22  1  0.96465885  0.48286059  0.83226841  1.0
  O  O23  1  0.83736584  0.15959568  0.09951461  1.0

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