Ba2GdB2ClO6

High-Entropy Materials HEA

MP-ID: mp-866304 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ba2GdB2ClO6

MP-ID

mp-866304

Elements

Sites

Density

4.9268

g/cm³

Volume

394.32

Å³

Cell a

5.3504

Cell b

6.4904

Cell c

11.4220

α Angle

83.80

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
7.79	11.3552	17.6	(0,0,1)
13.72	6.4524	4.6	(0,1,0)
15.04	5.8900	1.7	(0,1,1)
15.61	5.6776	1.6	(0,0,2)
16.52	5.3665	3.8	(0,1,-1)
19.68	4.5110	11.3	(0,1,2)
21.58	4.1186	64.6	(1,1,0)
21.94	4.0509	12.6	(0,1,-2)
22.45	3.9604	9.0	(1,1,1)
23.48	3.7890	26.1	(1,1,-1)
23.50	3.7851	4.8	(0,0,3)
25.83	3.4488	1.7	(1,1,2)
25.97	3.4306	21.5	(0,1,3)
27.62	3.2296	11.5	(1,1,-2)
27.65	3.2262	2.8	(0,2,0)
27.92	3.1955	20.7	(0,2,1)
28.60	3.1209	2.3	(0,1,-3)
28.89	3.0900	100.0	(1,0,3)
29.59	3.0188	17.8	(0,2,-1)
30.97	2.8879	7.1	(1,1,3)
31.51	2.8388	1.2	(0,0,4)
32.41	2.7628	10.5	(1,2,0)
32.64	2.7434	1.3	(1,2,1)
33.39	2.6832	3.6	(0,2,-2)

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Energy Properties

Formation Energy/atom

-3.25084

eV/atom

Energy/atom

-8.48494

eV/atom

Energy above Hull

0.0242

eV/atom

Uncorrected Energy

-15.8918

eV/atom

Volume/atom

16.43

Å³

c/a Ratio

2.1348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2902

J/mol·K

Ω Parameter

5.4936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0398

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadmhud aaadrilt aaaettwp aaagivre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866304

Reference Citation

The crystal structure and related material properties of Ba2GdB2ClO6 were obtained from the Materials Project database (MP-ID: mp-866304, 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_Ba2GdB2ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35037861
_cell_length_b   6.49042630
_cell_length_c   11.42204095
_cell_angle_alpha   83.79749124
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GdB2ClO6
_chemical_formula_sum   'Ba4 Gd2 B4 Cl2 O12'
_cell_volume   394.32264865
_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  0.75000000  0.40478612  0.70795116  1.0
  Ba  Ba1  1  0.25000000  0.59521388  0.29204884  1.0
  Ba  Ba2  1  0.75000000  0.15909074  0.07355430  1.0
  Ba  Ba3  1  0.25000000  0.84090926  0.92644570  1.0
  Gd  Gd4  1  0.75000000  0.15449356  0.41172473  1.0
  Gd  Gd5  1  0.25000000  0.84550644  0.58827527  1.0
  B  B6  1  0.25000000  0.12607171  0.22309282  1.0
  B  B7  1  0.75000000  0.87392829  0.77690718  1.0
  B  B8  1  0.75000000  0.71131698  0.42527159  1.0
  B  B9  1  0.25000000  0.28868302  0.57472841  1.0
  Cl  Cl10  1  0.75000000  0.65066011  0.08480560  1.0
  Cl  Cl11  1  0.25000000  0.34933989  0.91519440  1.0
  O  O12  1  0.47059946  0.21127153  0.25927991  1.0
  O  O13  1  0.97059946  0.78872847  0.74072009  1.0
  O  O14  1  0.52940054  0.78872847  0.74072009  1.0
  O  O15  1  0.02940054  0.21127153  0.25927991  1.0
  O  O16  1  0.53096892  0.82352052  0.43346145  1.0
  O  O17  1  0.03096892  0.17647948  0.56653855  1.0
  O  O18  1  0.46903108  0.17647948  0.56653855  1.0
  O  O19  1  0.96903108  0.82352052  0.43346145  1.0
  O  O20  1  0.75000000  0.51070261  0.40287395  1.0
  O  O21  1  0.25000000  0.48929739  0.59712605  1.0
  O  O22  1  0.25000000  0.97710049  0.14604460  1.0
  O  O23  1  0.75000000  0.02289951  0.85395540  1.0

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