TbCo4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102265 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TbCo4B

MP-ID

mp-1102265

Elements

Sites

Density

9.0998

g/cm³

Volume

147.98

Å³

Cell a

5.0038

Cell b

5.0014

Cell c

6.8289

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
20.50	4.3327	8.7	(1,-1,0,0)
20.50	4.3327	8.7	(1,0,-1,0)
20.51	4.3307	8.7	(0,1,-1,0)
26.10	3.4144	5.6	(0,0,0,2)
33.41	2.6818	100.0	(1,0,-1,2)
33.42	2.6813	50.0	(0,1,-1,2)
35.89	2.5019	17.9	(2,-1,-1,0)
35.91	2.5007	17.9	(1,-2,1,0)
35.91	2.5007	17.9	(1,1,-2,0)
38.31	2.3492	5.2	(2,-1,-1,1)
38.33	2.3482	5.2	(1,-2,1,1)
38.33	2.3482	5.2	(1,1,-2,1)
39.59	2.2763	15.5	(0,0,0,3)
41.69	2.1664	40.9	(2,-2,0,0)
41.69	2.1664	40.9	(2,0,-2,0)
41.71	2.1653	40.8	(0,2,-2,0)
43.84	2.0649	3.7	(2,-2,0,1)
43.84	2.0649	3.7	(2,0,-2,1)
43.86	2.0641	3.7	(0,2,-2,1)
44.92	2.0181	54.8	(2,-1,-1,2)
44.93	2.0175	54.8	(1,-2,1,2)
44.93	2.0175	54.8	(1,1,-2,2)
44.99	2.0151	6.3	(1,0,-1,3)
44.99	2.0149	3.1	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-0.27796

eV/atom

Energy/atom

-6.91978

eV/atom

Energy above Hull

0.0093

eV/atom

Uncorrected Energy

-6.9198

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.3647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1580

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.048370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3082

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeftih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102265

Reference Citation

The crystal structure and related material properties of TbCo4B were obtained from the Materials Project database (MP-ID: mp-1102265, 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_TbCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00377898
_cell_length_b   5.00142847
_cell_length_c   6.82886300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01556468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCo4B
_chemical_formula_sum   'Tb2 Co8 B2'
_cell_volume   147.98001826
_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  0.99997700  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.99998400  0.00000000  0.50000000  1.0
  Co  Co2  1  0.33329400  0.66664800  0.00000000  1.0
  Co  Co3  1  0.66664600  0.33335200  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.28795600  1.0
  Co  Co5  1  0.49998600  0.50001100  0.28795200  1.0
  Co  Co6  1  0.99997400  0.49998900  0.28795200  1.0
  Co  Co7  1  0.50000000  0.00000000  0.71204400  1.0
  Co  Co8  1  0.49998600  0.50001100  0.71204800  1.0
  Co  Co9  1  0.99997400  0.49998900  0.71204800  1.0
  B  B10  1  0.33334100  0.66670400  0.50000000  1.0
  B  B11  1  0.66663700  0.33329600  0.50000000  1.0

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