RbGdB12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292950 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

RbGdB12

MP-ID

mp-3292950

Elements

Sites

Density

4.2258

g/cm³

Volume

146.35

Å³

Cell a

4.1783

Cell b

4.1783

Cell c

8.3833

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.55	8.3833	21.9	(0,0,1)
21.20	4.1916	28.0	(0,0,2)
21.26	4.1783	55.4	(1,0,0)
23.79	3.7395	11.9	(1,0,1)
30.20	2.9592	100.0	(1,0,2)
30.25	2.9545	49.8	(1,1,0)
32.03	2.7944	1.2	(0,0,3)
32.12	2.7865	5.9	(1,1,1)
37.23	2.4149	62.9	(1,1,2)
38.77	2.3228	3.8	(1,0,3)
43.16	2.0958	10.8	(0,0,4)
43.31	2.0891	21.5	(2,0,0)
44.63	2.0302	2.8	(1,1,3)
44.70	2.0271	2.6	(2,0,1)
48.60	1.8734	24.3	(1,0,4)
48.70	1.8698	24.1	(2,0,2)
48.73	1.8686	24.1	(2,1,0)
50.01	1.8238	3.8	(2,1,1)
53.61	1.7094	12.5	(1,1,4)
53.71	1.7067	24.9	(2,1,2)
54.87	1.6732	1.4	(2,0,3)
59.51	1.5533	1.9	(2,1,3)
62.80	1.4796	9.4	(2,0,4)
62.91	1.4772	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.32761

eV/atom

Energy/atom

-10.71933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7193

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

2.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.2330

J/mol·K

Ω Parameter

1.3718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3675

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4634

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.661

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfjfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292950

Reference Citation

The crystal structure and related material properties of RbGdB12 were obtained from the Materials Project database (MP-ID: mp-3292950, 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_RbGdB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17826219
_cell_length_b   4.17826219
_cell_length_c   8.38328935
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbGdB12
_chemical_formula_sum   'Rb1 Gd1 B12'
_cell_volume   146.35441687
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Gd  Gd1  1  0.00000000  0.00000000  0.50000000  1.0
  B  B2  1  0.20250185  0.50000000  0.25677960  1.0
  B  B3  1  0.20250185  0.50000000  0.74322040  1.0
  B  B4  1  0.50000000  0.50000000  0.40227488  1.0
  B  B5  1  0.50000000  0.50000000  0.89478545  1.0
  B  B6  1  0.50000000  0.20250185  0.25677960  1.0
  B  B7  1  0.50000000  0.20250185  0.74322040  1.0
  B  B8  1  0.50000000  0.50000000  0.10521455  1.0
  B  B9  1  0.50000000  0.50000000  0.59772512  1.0
  B  B10  1  0.50000000  0.79749815  0.25677960  1.0
  B  B11  1  0.50000000  0.79749815  0.74322040  1.0
  B  B12  1  0.79749815  0.50000000  0.25677960  1.0
  B  B13  1  0.79749815  0.50000000  0.74322040  1.0

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