Rb8Tb6GeBr20

高熵材料 HEA

MP-ID: mp-3294384 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Rb8Tb6GeBr20

MP-ID

mp-3294384

Elements

Sites

Density

4.3241

g/cm³

Volume

1,270.35

Å³

Cell a

12.1566

Cell b

12.1566

Cell c

12.1566

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.91	9.9258	40.6	(1,0,0)
10.29	8.5960	32.7	(1,1,0)
17.11	5.1836	2.0	(2,1,0)
17.87	4.9629	15.6	(2,0,0)
20.67	4.2980	3.3	(2,2,0)
22.54	3.9441	21.5	(3,1,1)
23.14	3.8443	4.0	(3,2,1)
25.38	3.5093	4.6	(3,1,0)
26.95	3.3086	46.9	(3,0,0)
29.39	3.0392	8.1	(4,2,2)
30.77	2.9060	10.0	(4,2,1)
31.22	2.8653	100.0	(4,1,1)
32.95	2.7183	27.5	(4,3,1)
34.61	2.5918	3.3	(4,2,0)
36.20	2.4815	6.6	(4,0,0)
37.35	2.4074	8.1	(5,2,2)
37.73	2.3841	1.8	(5,3,2)
40.29	2.2382	6.3	(5,1,1)
42.04	2.1490	9.5	(4,4,0)
43.07	2.1004	5.5	(5,2,0)
43.40	2.0848	2.7	(5,1,0)
44.73	2.0261	64.0	(5,3,0)
45.70	1.9852	15.1	(5,0,0)
46.02	1.9721	4.6	(6,2,2)

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Energy Properties

Formation Energy/atom

-2.01022

eV/atom

Energy/atom

-18.52037

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5204

eV/atom

Volume/atom

36.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8215

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9840

smaller = more stable mixing

VEC

4.743

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7654

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294384

Reference Citation

The crystal structure and related material properties of Rb8Tb6GeBr20 were obtained from the Materials Project database (MP-ID: mp-3294384, 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_Rb8Tb6GeBr20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15662658
_cell_length_b   12.15662671
_cell_length_c   12.15662667
_cell_angle_alpha   60.00000010
_cell_angle_beta   59.99999975
_cell_angle_gamma   60.00000019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb8Tb6GeBr20
_chemical_formula_sum   'Rb8 Tb6 Ge1 Br20'
_cell_volume   1270.35247936
_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  0.35879689  0.35879689  0.35879689  1.0
  Rb  Rb1  1  0.64120311  0.64120311  0.64120311  1.0
  Rb  Rb2  1  0.35879689  0.35879689  0.92361033  1.0
  Rb  Rb3  1  0.35879689  0.92361033  0.35879689  1.0
  Rb  Rb4  1  0.64120311  0.64120311  0.07638967  1.0
  Rb  Rb5  1  0.64120311  0.07638967  0.64120311  1.0
  Rb  Rb6  1  0.92361033  0.35879689  0.35879689  1.0
  Rb  Rb7  1  0.07638967  0.64120311  0.64120311  1.0
  Tb  Tb8  1  0.83825654  0.16174346  0.16174346  1.0
  Tb  Tb9  1  0.16174346  0.83825654  0.83825654  1.0
  Tb  Tb10  1  0.16174346  0.83825654  0.16174346  1.0
  Tb  Tb11  1  0.83825654  0.16174346  0.83825654  1.0
  Tb  Tb12  1  0.16174346  0.16174346  0.83825654  1.0
  Tb  Tb13  1  0.83825654  0.83825654  0.16174346  1.0
  Ge  Ge14  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br15  1  0.33625981  0.00000000  0.00000000  1.0
  Br  Br16  1  0.66374019  0.00000000  1.00000000  1.0
  Br  Br17  1  1.00000000  0.33625981  0.66374019  1.0
  Br  Br18  1  0.00000000  0.66374019  0.33625981  1.0
  Br  Br19  1  1.00000000  0.33625981  1.00000000  1.0
  Br  Br20  1  0.66374019  0.00000000  0.33625981  1.0
  Br  Br21  1  0.00000000  0.66374019  0.00000000  1.0
  Br  Br22  1  0.33625981  0.00000000  0.66374019  1.0
  Br  Br23  1  0.00000000  0.00000000  0.33625981  1.0
  Br  Br24  1  0.00000000  0.00000000  0.66374019  1.0
  Br  Br25  1  0.66374019  0.33625981  1.00000000  1.0
  Br  Br26  1  0.33625981  0.66374019  0.00000000  1.0
  Br  Br27  1  0.67247368  0.32752632  0.32752632  1.0
  Br  Br28  1  0.32752632  0.67247368  0.67247368  1.0
  Br  Br29  1  0.32752632  0.67247368  0.32752632  1.0
  Br  Br30  1  0.67247368  0.32752632  0.67247368  1.0
  Br  Br31  1  0.32752632  0.32752632  0.67247368  1.0
  Br  Br32  1  0.67247368  0.67247368  0.32752632  1.0
  Br  Br33  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br34  1  0.75000000  0.75000000  0.75000000  1.0

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