Tb(BIr)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978921 · Space group: P4_2/n (#86)

Materials Project API

Basic Information

Formula

Tb(BIr)4

MP-ID

mp-978921

Elements

Sites

Density

13.9969

g/cm³

Volume

230.40

Å³

Cell a

7.6156

Cell b

7.6156

Cell c

3.9726

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/n

Point Group

4/m

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
16.46	5.3850	51.5	(1,1,0)
23.36	3.8078	1.8	(2,0,0)
25.29	3.5222	2.7	(1,0,-1)
25.29	3.5222	2.7	(0,1,1)
25.29	3.5222	2.7	(0,1,-1)
25.29	3.5222	2.7	(1,0,1)
27.91	3.1968	17.5	(1,-1,-1)
27.91	3.1968	17.5	(1,1,-1)
27.91	3.1968	17.5	(1,1,1)
27.91	3.1968	17.5	(1,-1,1)
32.57	2.7489	5.0	(2,0,-1)
32.57	2.7489	5.0	(0,2,1)
32.57	2.7489	5.0	(0,2,-1)
32.57	2.7489	5.0	(2,0,1)
33.28	2.6925	4.3	(2,2,0)
34.69	2.5857	81.5	(2,1,-1)
34.69	2.5857	78.1	(1,2,-1)
34.69	2.5857	78.1	(1,2,1)
34.69	2.5856	3.4	(2,1,1)
34.69	2.5856	78.1	(2,-1,1)
37.34	2.4083	100.0	(1,3,0)
37.34	2.4083	100.0	(3,1,0)
40.47	2.2288	20.3	(2,-2,-1)
40.47	2.2288	20.3	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.56486

eV/atom

Energy/atom

-7.97699

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6388

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

0.5216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

1.5627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3293

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

B-rich Multi-Component

Matrix Element

B · 0.444

Related Tasks

Related computation task IDs (5)

aaadnheo aaadrecp aaaelmqu aaaeudpo aaafddvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978921

Reference Citation

The crystal structure and related material properties of Tb(BIr)4 were obtained from the Materials Project database (MP-ID: mp-978921, 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_Tb(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61558926
_cell_length_b   7.61559130
_cell_length_c   3.97260461
_cell_angle_alpha   89.99997783
_cell_angle_beta   90.00011182
_cell_angle_gamma   89.99998465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(BIr)4
_chemical_formula_sum   'Tb2 B8 Ir8'
_cell_volume   230.40000493
_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  0.25000000  0.25000100  0.25000676  1.0
  Tb  Tb1  1  0.75000000  0.74999900  0.75000676  1.0
  B  B2  1  0.02757468  0.59271369  0.13960836  1.0
  B  B3  1  0.47242432  0.90728631  0.13960736  1.0
  B  B4  1  0.90728154  0.02758853  0.36040460  1.0
  B  B5  1  0.59271846  0.47241147  0.36040460  1.0
  B  B6  1  0.40728731  0.52757468  0.63960836  1.0
  B  B7  1  0.09271369  0.97242532  0.63960936  1.0
  B  B8  1  0.52758953  0.09271746  0.86040460  1.0
  B  B9  1  0.97241147  0.40728154  0.86040460  1.0
  Ir  Ir10  1  0.41030409  0.64072988  0.13819359  1.0
  Ir  Ir11  1  0.08969591  0.85926912  0.13819159  1.0
  Ir  Ir12  1  0.64072590  0.08969867  0.36179707  1.0
  Ir  Ir13  1  0.85927310  0.41030033  0.36179407  1.0
  Ir  Ir14  1  0.14072888  0.58969691  0.63819159  1.0
  Ir  Ir15  1  0.35926912  0.91030409  0.63819159  1.0
  Ir  Ir16  1  0.91030133  0.14072690  0.86179507  1.0
  Ir  Ir17  1  0.58969867  0.35927310  0.86179507  1.0

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