Tb5(ZnB4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294580 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tb5(ZnB4)2

MP-ID

mp-3294580

Elements

Sites

Density

7.6719

g/cm³

Volume

438.06

Å³

Cell a

7.1995

Cell b

7.1995

Cell c

8.4514

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

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
10.47	8.4514	5.2	(0,0,1)
20.37	4.3608	6.0	(1,1,1)
21.02	4.2257	8.2	(0,0,2)
24.73	3.5997	10.7	(2,0,0)
26.92	3.3118	24.3	(2,0,1)
27.43	3.2515	11.4	(1,1,2)
27.71	3.2197	39.9	(2,1,0)
29.69	3.0088	21.0	(2,1,1)
31.76	2.8171	29.8	(0,0,3)
32.68	2.7403	74.4	(2,0,2)
35.04	2.5610	100.0	(2,1,2)
35.26	2.5454	18.9	(2,2,0)
36.88	2.4373	1.8	(2,2,1)
39.59	2.2767	33.4	(3,1,0)
40.67	2.2185	1.0	(2,0,3)
41.06	2.1983	6.8	(3,1,1)
41.41	2.1804	1.3	(2,2,2)
42.65	2.1201	8.8	(2,1,3)
42.80	2.1129	15.0	(0,0,4)
45.42	1.9968	6.4	(3,2,0)
46.75	1.9433	1.2	(3,2,1)
48.18	1.8887	10.6	(2,2,3)
51.62	1.7707	21.7	(3,1,3)
51.75	1.7665	3.4	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.61462

eV/atom

Energy/atom

-16.12956

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1296

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.1739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0906

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9701

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0655

J/mol·K

Ω Parameter

6.4157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4258

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.374

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8830

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

Interstitial Alloy

Matrix Element

B · 0.533

Related Tasks

Related computation task IDs (1)

aaahflqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294580

Reference Citation

The crystal structure and related material properties of Tb5(ZnB4)2 were obtained from the Materials Project database (MP-ID: mp-3294580, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb5(ZnB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19947510
_cell_length_b   7.19947510
_cell_length_c   8.45139106
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5(ZnB4)2
_chemical_formula_sum   'Tb10 Zn4 B16'
_cell_volume   438.05623517
_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  0.68185572  0.18185572  0.21328602  1.0
  Tb  Tb1  1  0.31814428  0.81814428  0.78671398  1.0
  Tb  Tb2  1  0.31814428  0.81814428  0.21328602  1.0
  Tb  Tb3  1  0.81814428  0.68185572  0.21328602  1.0
  Tb  Tb4  1  0.81814428  0.68185572  0.78671398  1.0
  Tb  Tb5  1  0.68185572  0.18185572  0.78671398  1.0
  Tb  Tb6  1  0.18185572  0.31814428  0.78671398  1.0
  Tb  Tb7  1  0.18185572  0.31814428  0.21328602  1.0
  Tb  Tb8  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb9  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn10  1  0.11600931  0.61600931  0.50000000  1.0
  Zn  Zn11  1  0.88399069  0.38399069  0.50000000  1.0
  Zn  Zn12  1  0.38399069  0.11600931  0.50000000  1.0
  Zn  Zn13  1  0.61600931  0.88399069  0.50000000  1.0
  B  B14  1  0.17155164  0.04029534  0.00000000  1.0
  B  B15  1  0.82844836  0.95970466  0.00000000  1.0
  B  B16  1  0.95970466  0.17155164  0.00000000  1.0
  B  B17  1  0.32844836  0.54029534  0.00000000  1.0
  B  B18  1  0.04029534  0.82844836  0.00000000  1.0
  B  B19  1  0.67155164  0.45970466  0.00000000  1.0
  B  B20  1  0.54029534  0.67155164  0.00000000  1.0
  B  B21  1  0.45970466  0.32844836  0.00000000  1.0
  B  B22  1  0.09119100  0.59119100  0.00000000  1.0
  B  B23  1  0.90880900  0.40880900  0.00000000  1.0
  B  B24  1  0.40880900  0.09119100  0.00000000  1.0
  B  B25  1  0.59119100  0.90880900  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.15636637  1.0
  B  B27  1  0.00000000  0.00000000  0.84363363  1.0
  B  B28  1  0.50000000  0.50000000  0.84363363  1.0
  B  B29  1  0.50000000  0.50000000  0.15636637  1.0

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