Ca3TbB24

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296909 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ca3TbB24

MP-ID

mp-3296909

Elements

Sites

Density

3.1915

g/cm³

Volume

280.25

Å³

Cell a

7.1414

Cell b

7.1414

Cell c

5.8289

α Angle

90.00

β Angle

90.00

γ Angle

109.48

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.15	6.7325	46.7	(1,0,0)
15.19	5.8312	17.2	(1,-1,0)
15.20	5.8289	17.2	(0,0,1)
20.15	4.4068	37.0	(1,0,1)
21.56	4.1226	14.8	(1,1,0)
21.56	4.1225	29.6	(1,-1,1)
25.33	3.5163	11.1	(2,-1,0)
26.48	3.3663	9.7	(2,0,0)
26.48	3.3658	9.7	(1,1,1)
29.67	3.0108	14.1	(2,-1,1)
30.66	2.9156	25.0	(2,-2,0)
30.67	2.9151	100.0	(2,0,1)
30.68	2.9144	25.0	(0,0,2)
33.50	2.6751	5.2	(2,1,0)
33.51	2.6746	10.5	(1,0,2)
34.39	2.6076	5.0	(2,-2,1)
34.40	2.6070	5.0	(1,-1,2)
36.97	2.4313	8.4	(2,1,1)
37.79	2.3805	33.7	(3,-1,0)
37.80	2.3798	33.7	(1,1,2)
40.18	2.2444	3.1	(3,-2,0)
40.18	2.2442	3.4	(3,0,0)
40.19	2.2439	6.9	(2,-1,2)
40.95	2.2038	6.3	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.48251

eV/atom

Energy/atom

-8.64871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.6487

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

0.8162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4905

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.0776

J/mol·K

Ω Parameter

1.3601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.162%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3556

smaller = more stable mixing

VEC

3.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.569

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Interstitial Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (1)

aaahfpcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296909

Reference Citation

The crystal structure and related material properties of Ca3TbB24 were obtained from the Materials Project database (MP-ID: mp-3296909, 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_Ca3TbB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14134559
_cell_length_b   7.14134562
_cell_length_c   5.82886130
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.48088656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3TbB24
_chemical_formula_sum   'Ca3 Tb1 B24'
_cell_volume   280.24743867
_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
  Ca  Ca0  1  0.74886693  0.25113307  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca2  1  0.25113307  0.74886693  0.50000000  1.0
  Tb  Tb3  1  0.00000000  0.00000000  0.00000000  1.0
  B  B4  1  0.17436349  0.32399025  0.64953973  1.0
  B  B5  1  0.92582794  0.57531441  0.14967953  1.0
  B  B6  1  0.67600975  0.82563651  0.64953973  1.0
  B  B7  1  0.42468559  0.07417206  0.14967953  1.0
  B  B8  1  0.17436349  0.32399025  0.35046027  1.0
  B  B9  1  0.92582794  0.57531441  0.85032047  1.0
  B  B10  1  0.67600975  0.82563651  0.35046027  1.0
  B  B11  1  0.42468559  0.07417206  0.85032047  1.0
  B  B12  1  0.39914536  0.39914536  0.50000000  1.0
  B  B13  1  0.15015139  0.64899302  0.00000000  1.0
  B  B14  1  0.89996682  0.89996682  0.50000000  1.0
  B  B15  1  0.64899302  0.15015139  0.00000000  1.0
  B  B16  1  0.32399025  0.17436349  0.64953973  1.0
  B  B17  1  0.07417206  0.42468559  0.14967953  1.0
  B  B18  1  0.82563651  0.67600975  0.64953973  1.0
  B  B19  1  0.57531441  0.92582794  0.14967953  1.0
  B  B20  1  0.10003318  0.10003318  0.50000000  1.0
  B  B21  1  0.84984861  0.35100698  0.00000000  1.0
  B  B22  1  0.60085464  0.60085464  0.50000000  1.0
  B  B23  1  0.35100698  0.84984861  0.00000000  1.0
  B  B24  1  0.32399025  0.17436349  0.35046027  1.0
  B  B25  1  0.07417206  0.42468559  0.85032047  1.0
  B  B26  1  0.82563651  0.67600975  0.35046027  1.0
  B  B27  1  0.57531441  0.92582794  0.85032047  1.0

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