Tb4ReB12Os

High-Entropy Materials HEA

MP-ID: mp-3294573 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Tb4ReB12Os

MP-ID

mp-3294573

Elements

Sites

Density

9.6812

g/cm³

Volume

391.71

Å³

Cell a

3.6857

Cell b

9.1834

Cell c

11.5731

α Angle

90.17

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.31	5.7865	4.2	(0,0,2)
18.10	4.9024	2.2	(0,1,-2)
18.15	4.8890	1.9	(0,1,2)
24.15	3.6857	100.0	(1,0,0)
28.72	3.1087	1.3	(1,0,2)
30.18	2.9616	17.4	(0,3,-1)
30.21	2.9581	14.5	(0,2,-3)
30.22	2.9571	16.1	(0,3,1)
30.31	2.9492	14.0	(0,2,3)
30.91	2.8933	20.1	(0,0,4)
32.42	2.7620	14.7	(0,1,-4)
32.47	2.7572	15.4	(0,1,4)
33.06	2.7092	11.8	(0,3,-2)
33.15	2.7024	12.2	(0,3,2)
37.45	2.4015	6.8	(0,3,-3)
37.56	2.3944	7.5	(0,3,3)
39.02	2.3086	21.0	(1,3,-1)
39.04	2.3069	17.7	(1,2,-3)
39.05	2.3065	19.7	(1,3,1)
39.12	2.3028	17.1	(1,2,3)
39.24	2.2958	5.3	(0,4,0)
39.60	2.2758	24.9	(1,0,4)
40.01	2.2533	1.0	(0,4,-1)
40.15	2.2460	1.7	(0,1,-5)

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Energy Properties

Formation Energy/atom

-0.69661

eV/atom

Energy/atom

-18.38871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3887

eV/atom

Volume/atom

10.88

Å³

c/a Ratio

3.1400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

5.5228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3946

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.211

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294573

Reference Citation

The crystal structure and related material properties of Tb4ReB12Os were obtained from the Materials Project database (MP-ID: mp-3294573, 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_Tb4ReB12Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68566836
_cell_length_b   9.18336703
_cell_length_c   11.57312564
_cell_angle_alpha   90.17365058
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4ReB12Os
_chemical_formula_sum   'Tb8 Re2 B24 Os2'
_cell_volume   391.71199368
_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
  Tb  Tb0  1  0.00000000  0.32149254  0.41275315  1.0
  Tb  Tb1  1  0.00000000  0.67850746  0.58724685  1.0
  Tb  Tb2  1  0.00000000  0.82564634  0.08437398  1.0
  Tb  Tb3  1  0.00000000  0.17435366  0.91562602  1.0
  Tb  Tb4  1  0.00000000  0.94333765  0.37068621  1.0
  Tb  Tb5  1  0.00000000  0.05666235  0.62931379  1.0
  Tb  Tb6  1  0.00000000  0.44226149  0.12901366  1.0
  Tb  Tb7  1  0.00000000  0.55773851  0.87098634  1.0
  Re  Re8  1  0.00000000  0.13766895  0.17933198  1.0
  Re  Re9  1  0.00000000  0.86233105  0.82066802  1.0
  B  B10  1  0.50000000  0.55368684  0.43260155  1.0
  B  B11  1  0.50000000  0.44631316  0.56739845  1.0
  B  B12  1  0.50000000  0.05323249  0.06738699  1.0
  B  B13  1  0.50000000  0.94676751  0.93261301  1.0
  B  B14  1  0.50000000  0.74744797  0.41865970  1.0
  B  B15  1  0.50000000  0.25255203  0.58134030  1.0
  B  B16  1  0.50000000  0.24730153  0.08146979  1.0
  B  B17  1  0.50000000  0.75269847  0.91853021  1.0
  B  B18  1  0.50000000  0.78973177  0.26653784  1.0
  B  B19  1  0.50000000  0.21026823  0.73346216  1.0
  B  B20  1  0.50000000  0.29064469  0.23401119  1.0
  B  B21  1  0.50000000  0.70935531  0.76598881  1.0
  B  B22  1  0.50000000  0.63114030  0.18686609  1.0
  B  B23  1  0.50000000  0.36885970  0.81313391  1.0
  B  B24  1  0.50000000  0.13158718  0.31391072  1.0
  B  B25  1  0.50000000  0.86841282  0.68608928  1.0
  B  B26  1  0.50000000  0.98348225  0.21238995  1.0
  B  B27  1  0.50000000  0.01651775  0.78761005  1.0
  B  B28  1  0.50000000  0.48347743  0.28799658  1.0
  B  B29  1  0.50000000  0.51652257  0.71200342  1.0
  B  B30  1  0.50000000  0.60463092  0.02934169  1.0
  B  B31  1  0.50000000  0.39536908  0.97065831  1.0
  B  B32  1  0.50000000  0.10565099  0.47071376  1.0
  B  B33  1  0.50000000  0.89434901  0.52928624  1.0
  Os  Os34  1  0.00000000  0.63703621  0.32219121  1.0
  Os  Os35  1  0.00000000  0.36296379  0.67780879  1.0

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