TbPr(BeCo12)2

高熵材料 HEA

MP-ID: mp-3295612 · Space group: F432 (#209)

Materials Project API

Basic Information

Formula

TbPr(BeCo12)2

MP-ID

mp-3295612

Elements

Sites

Density

8.5269

g/cm³

Volume

337.34

Å³

Cell a

7.8138

Cell b

7.8138

Cell c

7.8138

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
27.97	3.1900	28.3	(2,0,0)
32.41	2.7626	3.7	(2,2,0)
36.36	2.4709	100.0	(3,2,1)
39.97	2.2557	54.2	(3,1,0)
39.97	2.2556	18.1	(1,1,-2)
46.49	1.9535	1.1	(4,2,2)
46.49	1.9535	1.1	(2,0,-2)
48.75	1.8679	73.3	(4,3,2)
48.75	1.8679	36.7	(3,2,4)
49.49	1.8417	8.4	(3,3,0)
52.36	1.7472	10.0	(4,3,1)
52.36	1.7472	7.2	(2,3,-1)
55.13	1.6659	2.9	(4,2,0)
57.81	1.5950	8.8	(4,0,0)
57.81	1.5950	2.9	(0,0,4)
60.41	1.5324	20.1	(5,3,2)
60.41	1.5324	6.7	(1,-2,3)
62.94	1.4767	5.9	(5,2,1)
62.94	1.4767	5.9	(4,1,-1)
67.85	1.3813	7.7	(4,4,0)
70.24	1.3401	7.6	(5,1,0)
70.24	1.3401	14.9	(1,5,0)
70.24	1.3401	3.3	(1,1,-4)
72.59	1.3023	2.2	(6,3,3)

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Energy Properties

Formation Energy/atom

-0.07921

eV/atom

Energy/atom

-13.89806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8981

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

39.8204

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.118040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.857

Element Family

3d-TM

Solute Fraction

0.143

Interstitial Fraction

0.000

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

1.1558

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2068

smaller = more stable mixing

VEC

8.286

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)

aaahfnei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295612

Reference Citation

The crystal structure and related material properties of TbPr(BeCo12)2 were obtained from the Materials Project database (MP-ID: mp-3295612, 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_TbPr(BeCo12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81378367
_cell_length_b   7.81378358
_cell_length_c   7.81378250
_cell_angle_alpha   59.99999625
_cell_angle_beta   59.99999664
_cell_angle_gamma   59.99999976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPr(BeCo12)2
_chemical_formula_sum   'Tb1 Pr1 Be2 Co24'
_cell_volume   337.34094569
_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  0.25000000  0.25000000  0.25000000  1.0
  Pr  Pr1  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be2  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be3  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.79454173  0.55943770  0.20662197  1.0
  Co  Co5  1  0.20662197  0.43939861  0.79454173  1.0
  Co  Co6  1  0.55943770  0.79454173  0.43939861  1.0
  Co  Co7  1  0.43939861  0.20662197  0.55943770  1.0
  Co  Co8  1  0.29337803  0.94056230  0.70545827  1.0
  Co  Co9  1  0.70545827  0.06060139  0.29337803  1.0
  Co  Co10  1  0.94056230  0.29337803  0.06060139  1.0
  Co  Co11  1  0.06060139  0.70545827  0.94056230  1.0
  Co  Co12  1  0.20662197  0.79454173  0.55943770  1.0
  Co  Co13  1  0.79454173  0.20662197  0.43939861  1.0
  Co  Co14  1  0.43939861  0.55943770  0.79454173  1.0
  Co  Co15  1  0.55943770  0.43939861  0.20662197  1.0
  Co  Co16  1  0.70545827  0.29337803  0.94056230  1.0
  Co  Co17  1  0.29337803  0.70545827  0.06060139  1.0
  Co  Co18  1  0.06060139  0.94056230  0.29337803  1.0
  Co  Co19  1  0.94056230  0.06060139  0.70545827  1.0
  Co  Co20  1  0.55943770  0.20662197  0.79454173  1.0
  Co  Co21  1  0.43939861  0.79454173  0.20662197  1.0
  Co  Co22  1  0.79454173  0.43939861  0.55943770  1.0
  Co  Co23  1  0.20662197  0.55943770  0.43939861  1.0
  Co  Co24  1  0.94056230  0.70545827  0.29337803  1.0
  Co  Co25  1  0.06060139  0.29337803  0.70545827  1.0
  Co  Co26  1  0.29337803  0.06060139  0.94056230  1.0
  Co  Co27  1  0.70545827  0.94056230  0.06060139  1.0

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