TbTh(BeCo12)2

High-Entropy Materials HEA

MP-ID: mp-3295601 · Space group: F432 (#209)

Materials Project API

Basic Information

Formula

TbTh(BeCo12)2

MP-ID

mp-3295601

Elements

Sites

Density

8.9977

g/cm³

Volume

336.51

Å³

Cell a

7.8074

Cell b

7.8074

Cell c

7.8074

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F432

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.89	6.3747	2.7	(1,1,1)
13.89	6.3747	2.7	(0,0,1)
13.89	6.3747	5.5	(1,0,0)
16.05	5.5206	6.8	(1,0,1)
16.05	5.5206	6.8	(1,1,0)
16.05	5.5206	6.8	(0,1,1)
22.78	3.9037	5.4	(2,1,1)
22.78	3.9037	5.4	(1,2,1)
22.78	3.9037	2.7	(1,0,-1)
22.78	3.9037	2.7	(1,-1,0)
26.78	3.3291	1.5	(1,2,2)
26.78	3.3291	3.1	(2,1,0)
27.99	3.1873	31.5	(2,2,2)
27.99	3.1873	31.5	(0,0,2)
27.99	3.1873	63.0	(2,0,0)
32.44	2.7603	7.6	(2,0,2)
32.44	2.7603	7.6	(2,2,0)
32.44	2.7603	7.6	(0,2,2)
36.39	2.4689	33.3	(2,1,3)
36.39	2.4689	33.3	(3,1,2)
36.39	2.4689	33.3	(3,2,1)
36.39	2.4689	100.0	(2,3,1)
36.39	2.4689	33.3	(1,2,-1)
36.39	2.4689	66.7	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.09266

eV/atom

Energy/atom

-15.48549

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4855

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

39.3378

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.116900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.857

Element Family

3d-TM

Solute Fraction

0.143

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

1.1775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1887

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.945

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295601

Reference Citation

The crystal structure and related material properties of TbTh(BeCo12)2 were obtained from the Materials Project database (MP-ID: mp-3295601, 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_TbTh(BeCo12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80736221
_cell_length_b   7.80734998
_cell_length_c   7.80736369
_cell_angle_alpha   59.99993540
_cell_angle_beta   59.99979124
_cell_angle_gamma   59.99982366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTh(BeCo12)2
_chemical_formula_sum   'Tb1 Th1 Be2 Co24'
_cell_volume   336.50840236
_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  0.74999580  0.75000034  0.75000232  1.0
  Th  Th1  1  0.24999964  0.24999406  0.25000694  1.0
  Be  Be2  1  0.49999923  0.50000245  0.49999655  1.0
  Be  Be3  1  0.00000032  0.99999916  0.00000138  1.0
  Co  Co4  1  0.44064675  0.79373113  0.56029215  1.0
  Co  Co5  1  0.29466488  0.93970599  0.05935809  1.0
  Co  Co6  1  0.93970753  0.29466662  0.70627038  1.0
  Co  Co7  1  0.70627320  0.93970714  0.29466882  1.0
  Co  Co8  1  0.29466653  0.05935099  0.70627328  1.0
  Co  Co9  1  0.93970910  0.05935485  0.29466535  1.0
  Co  Co10  1  0.70627100  0.29466829  0.05935634  1.0
  Co  Co11  1  0.56029295  0.44064946  0.79373134  1.0
  Co  Co12  1  0.79373366  0.56029277  0.44064206  1.0
  Co  Co13  1  0.44064556  0.20532948  0.79373106  1.0
  Co  Co14  1  0.44064588  0.56029404  0.20532562  1.0
  Co  Co15  1  0.79373509  0.20533251  0.56028588  1.0
  Co  Co16  1  0.20532934  0.44064892  0.56028638  1.0
  Co  Co17  1  0.20532950  0.79373500  0.44064181  1.0
  Co  Co18  1  0.56029307  0.79372831  0.20533197  1.0
  Co  Co19  1  0.05935286  0.29466314  0.93971422  1.0
  Co  Co20  1  0.05935517  0.70627284  0.29466306  1.0
  Co  Co21  1  0.29466309  0.70627216  0.93971048  1.0
  Co  Co22  1  0.05935413  0.93970748  0.70627099  1.0
  Co  Co23  1  0.70627227  0.05935166  0.93971011  1.0
  Co  Co24  1  0.93970952  0.70626882  0.05935707  1.0
  Co  Co25  1  0.79373119  0.44064561  0.20533139  1.0
  Co  Co26  1  0.56029437  0.20533182  0.44064146  1.0
  Co  Co27  1  0.20532838  0.56029497  0.79373351  1.0

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