Ba2Co4ClO7

高熵材料 HEA

MP-ID: mp-646670 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ba2Co4ClO7

MP-ID

mp-646670

Elements

Sites

Density

4.9861

g/cm³

Volume

438.16

Å³

Cell a

15.6942

Cell b

15.6942

Cell c

15.6942

α Angle

21.09

β Angle

21.09

γ Angle

21.09

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
5.76	15.3399	100.0	(1,1,1)
11.54	7.6700	2.7	(2,2,2)
17.94	4.9448	8.6	(1,0,0)
18.25	4.8613	8.5	(1,1,0)
20.30	4.3756	1.3	(2,1,2)
22.41	3.9664	9.5	(3,2,2)
23.65	3.7623	4.7	(3,3,2)
26.39	3.3778	3.9	(4,3,3)
27.87	3.2016	1.7	(4,4,3)
29.11	3.0680	16.6	(5,5,5)
31.01	2.8841	2.1	(5,4,4)
31.15	2.8715	39.0	(1,0,-1)
32.65	2.7423	15.1	(5,5,4)
33.32	2.6892	10.7	(3,2,1)
35.87	2.5037	3.1	(4,3,2)
36.07	2.4899	1.3	(6,5,5)
36.17	2.4832	5.9	(1,-1,1)
36.17	2.4832	3.0	(1,1,-1)
37.46	2.4007	3.0	(3,1,1)
38.71	2.3260	1.7	(3,1,3)
39.19	2.2986	1.2	(5,3,4)
39.19	2.2986	2.4	(5,4,3)
41.19	2.1914	1.1	(7,7,7)
41.26	2.1878	3.7	(4,4,2)

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Energy Properties

Formation Energy/atom

-1.79250

eV/atom

Energy/atom

-6.71078

eV/atom

Energy above Hull

0.0768

eV/atom

Uncorrected Energy

-5.8993

eV/atom

Volume/atom

15.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9700

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaburuo aaadutvx aaaegbwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646670

Reference Citation

The crystal structure and related material properties of Ba2Co4ClO7 were obtained from the Materials Project database (MP-ID: mp-646670, 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_Ba2Co4ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.69417874
_cell_length_b   15.69417874
_cell_length_c   15.69417905
_cell_angle_alpha   21.08517912
_cell_angle_beta   21.08517912
_cell_angle_gamma   21.08518139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Co4ClO7
_chemical_formula_sum   'Ba4 Co8 Cl2 O14'
_cell_volume   438.16073160
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.56990600  0.56990600  0.56990600  1.0
  Ba  Ba1  1  0.43009400  0.43009400  0.43009400  1.0
  Ba  Ba2  1  0.28908100  0.28908100  0.28908100  1.0
  Ba  Ba3  1  0.71091900  0.71091900  0.71091900  1.0
  Co  Co4  1  0.21976300  0.21976300  0.21976300  1.0
  Co  Co5  1  0.89744900  0.89744900  0.89744900  1.0
  Co  Co6  1  0.78023700  0.78023700  0.78023700  1.0
  Co  Co7  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co8  1  0.10255100  0.10255100  0.10255100  1.0
  Co  Co9  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co10  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co11  1  0.50000000  0.00000000  0.00000000  1.0
  Cl  Cl12  1  0.63983400  0.63983400  0.63983400  1.0
  Cl  Cl13  1  0.36016600  0.36016600  0.36016600  1.0
  O  O14  1  0.55046400  0.09094000  0.09094000  1.0
  O  O15  1  0.34998000  0.34998000  0.86665500  1.0
  O  O16  1  0.13334500  0.65002000  0.65002000  1.0
  O  O17  1  0.90906000  0.90906000  0.44953600  1.0
  O  O18  1  0.09094000  0.09094000  0.55046400  1.0
  O  O19  1  0.09094000  0.55046400  0.09094000  1.0
  O  O20  1  0.34998000  0.86665500  0.34998000  1.0
  O  O21  1  0.85464300  0.85464300  0.85464300  1.0
  O  O22  1  0.65002000  0.65002000  0.13334500  1.0
  O  O23  1  0.44953600  0.90906000  0.90906000  1.0
  O  O24  1  0.86665500  0.34998000  0.34998000  1.0
  O  O25  1  0.65002000  0.13334500  0.65002000  1.0
  O  O26  1  0.90906000  0.44953600  0.90906000  1.0
  O  O27  1  0.14535700  0.14535700  0.14535700  1.0

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