Tb3Y9(BCl3)4

High-Entropy Materials HEA

MP-ID: mp-3295033 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb3Y9(BCl3)4

MP-ID

mp-3295033

Elements

Sites

Density

4.4939

g/cm³

Volume

645.02

Å³

Cell a

9.4281

Cell b

9.4273

Cell c

9.4268

α Angle

109.60

β Angle

109.41

γ Angle

109.41

Space Group

Point Group

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
11.49	7.7043	1.9	(1,0,0)
11.49	7.7031	4.4	(0,1,-1)
11.50	7.6947	28.0	(0,1,0)
11.50	7.6943	43.3	(0,0,1)
16.27	5.4473	1.0	(1,1,-1)
19.97	4.4462	10.9	(1,1,0)
19.97	4.4462	5.2	(1,0,1)
19.97	4.4458	5.1	(0,2,-1)
19.97	4.4456	8.5	(1,1,-2)
25.87	3.4444	2.5	(1,2,-1)
25.92	3.4379	1.6	(1,-2,-1)
25.92	3.4379	1.6	(2,-2,-1)
25.92	3.4378	1.5	(1,-1,-2)
28.40	3.1427	30.9	(1,1,1)
28.40	3.1424	15.3	(1,-3,1)
28.40	3.1423	15.2	(1,1,-3)
30.71	2.9114	8.5	(2,1,0)
30.71	2.9114	7.3	(2,0,1)
30.71	2.9111	9.5	(0,3,-2)
30.71	2.9110	7.0	(1,2,-3)
30.73	2.9099	3.2	(1,2,0)
30.73	2.9098	3.2	(1,0,2)
30.73	2.9097	1.9	(0,3,-1)
30.73	2.9096	1.8	(2,1,-3)

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Energy Properties

Formation Energy/atom

-1.72395

eV/atom

Energy/atom

-15.28525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2853

eV/atom

Volume/atom

23.04

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2452

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3530

J/mol·K

Ω Parameter

1.8664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9138

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.445

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8983

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295033

Reference Citation

The crystal structure and related material properties of Tb3Y9(BCl3)4 were obtained from the Materials Project database (MP-ID: mp-3295033, 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_Tb3Y9(BCl3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42806611
_cell_length_b   9.42732913
_cell_length_c   9.42676042
_cell_angle_alpha   109.59558756
_cell_angle_beta   109.40566304
_cell_angle_gamma   109.40810815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y9(BCl3)4
_chemical_formula_sum   'Tb3 Y9 B4 Cl12'
_cell_volume   645.02084678
_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
  Tb  Tb0  1  0.47057668  0.48528784  0.23528784  1.0
  Tb  Tb1  1  0.74992859  0.23546223  0.26484810  1.0
  Tb  Tb2  1  0.74992859  0.01446736  0.48508049  1.0
  Y  Y3  1  0.23505352  0.47040723  0.48510367  1.0
  Y  Y4  1  0.26482040  0.74994025  0.23514414  1.0
  Y  Y5  1  0.02968368  0.26484284  0.01484284  1.0
  Y  Y6  1  0.01470484  0.02966404  0.26477314  1.0
  Y  Y7  1  0.48518615  0.74996831  0.01482575  1.0
  Y  Y8  1  0.48518615  0.23521884  0.47036140  1.0
  Y  Y9  1  0.01470484  0.48503879  0.74993170  1.0
  Y  Y10  1  0.26482040  0.01488014  0.02967526  1.0
  Y  Y11  1  0.23505352  0.26464630  0.74994885  1.0
  B  B12  1  0.25012148  0.25020855  0.24998082  1.0
  B  B13  1  0.50037758  0.00018879  0.25018879  1.0
  B  B14  1  0.99944808  0.24972454  0.49972454  1.0
  B  B15  1  0.25012148  0.49991393  0.00014166  1.0
  Cl  Cl16  1  0.24996921  0.75594885  0.74403090  1.0
  Cl  Cl17  1  0.51182813  0.50591357  0.75591357  1.0
  Cl  Cl18  1  0.98801848  0.74400924  0.99400924  1.0
  Cl  Cl19  1  0.74393631  0.25060661  0.75643065  1.0
  Cl  Cl20  1  0.99514130  0.98775018  0.74471475  1.0
  Cl  Cl21  1  0.24996921  0.99402036  0.50593831  1.0
  Cl  Cl22  1  0.75689825  0.51248023  0.50807343  1.0
  Cl  Cl23  1  0.50427314  0.24886409  0.99196824  1.0
  Cl  Cl24  1  0.75689825  0.74441802  0.24882582  1.0
  Cl  Cl25  1  0.74393631  0.99332870  0.98750566  1.0
  Cl  Cl26  1  0.99514130  0.50739112  0.25042655  1.0
  Cl  Cl27  1  0.50427314  0.75540905  0.51230389  1.0

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