Tb(Ni2B)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10124 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Tb(Ni2B)6

MP-ID

mp-10124

Elements

Sites

Density

8.0063

g/cm³

Volume

384.99

Å³

Cell a

6.0268

Cell b

6.0268

Cell c

10.9615

α Angle

90.00

β Angle

90.00

γ Angle

104.77

Space Group

Cmc2_1

Point Group

mm2

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
17.23	5.1456	1.4	(1,0,1)
18.59	4.7741	2.4	(1,-1,0)
22.27	3.9925	2.9	(1,0,2)
24.20	3.6784	1.6	(1,1,0)
24.73	3.5999	9.0	(1,-1,2)
25.54	3.4873	5.8	(1,1,1)
28.84	3.0957	7.9	(1,0,3)
29.24	3.0543	3.2	(1,1,2)
30.61	2.9211	4.4	(2,-1,0)
30.68	2.9138	7.5	(2,0,0)
31.70	2.8226	28.4	(2,-1,1)
31.78	2.8160	30.8	(2,0,1)
32.68	2.7404	27.3	(0,0,4)
34.60	2.5923	18.9	(1,1,3)
34.80	2.5778	22.5	(2,-1,2)
34.87	2.5728	24.9	(2,0,2)
36.22	2.4799	8.6	(1,0,4)
37.86	2.3767	2.2	(1,-1,4)
37.88	2.3752	1.0	(2,1,0)
39.50	2.2816	42.8	(2,-1,3)
39.56	2.2781	25.8	(2,0,3)
41.07	2.1976	5.1	(1,1,4)
41.25	2.1885	74.5	(2,-2,2)
41.43	2.1794	100.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.39508

eV/atom

Energy/atom

-6.39907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.3991

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.8188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.632

Element Family

3d-TM

Solute Fraction

0.368

Interstitial Fraction

0.316

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.3236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.031%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1997

smaller = more stable mixing

VEC

7.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacatfd aaadbztq aaadvgav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10124

Reference Citation

The crystal structure and related material properties of Tb(Ni2B)6 were obtained from the Materials Project database (MP-ID: mp-10124, 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_Tb(Ni2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02682981
_cell_length_b   6.02682981
_cell_length_c   10.96144600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.77146483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(Ni2B)6
_chemical_formula_sum   'Tb2 Ni24 B12'
_cell_volume   384.99043666
_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  0.83320100  0.83320100  0.00357600  1.0
  Tb  Tb1  1  0.16679900  0.16679900  0.50357600  1.0
  Ni  Ni2  1  0.99759400  0.63170600  0.56273200  1.0
  Ni  Ni3  1  0.73068800  0.34260200  0.43217500  1.0
  Ni  Ni4  1  0.34260200  0.73068800  0.43217500  1.0
  Ni  Ni5  1  0.65739800  0.26931200  0.93217500  1.0
  Ni  Ni6  1  0.00240600  0.36829400  0.06273200  1.0
  Ni  Ni7  1  0.36829400  0.00240600  0.06273200  1.0
  Ni  Ni8  1  0.63170600  0.99759400  0.56273200  1.0
  Ni  Ni9  1  0.43320700  0.43320700  0.08154500  1.0
  Ni  Ni10  1  0.21252100  0.47399300  0.72348700  1.0
  Ni  Ni11  1  0.78747900  0.52600700  0.22348700  1.0
  Ni  Ni12  1  0.52600700  0.78747900  0.22348700  1.0
  Ni  Ni13  1  0.47399300  0.21252100  0.72348700  1.0
  Ni  Ni14  1  0.56679300  0.56679300  0.58154500  1.0
  Ni  Ni15  1  0.21761600  0.21761600  0.90082100  1.0
  Ni  Ni16  1  0.14577200  0.88232400  0.74435700  1.0
  Ni  Ni17  1  0.85422800  0.11767600  0.24435700  1.0
  Ni  Ni18  1  0.11767600  0.85422800  0.24435700  1.0
  Ni  Ni19  1  0.88232400  0.14577200  0.74435700  1.0
  Ni  Ni20  1  0.54421300  0.80557500  0.76676200  1.0
  Ni  Ni21  1  0.45578700  0.19442500  0.26676200  1.0
  Ni  Ni22  1  0.19442500  0.45578700  0.26676200  1.0
  Ni  Ni23  1  0.80557500  0.54421300  0.76676200  1.0
  Ni  Ni24  1  0.78238400  0.78238400  0.40082100  1.0
  Ni  Ni25  1  0.26931200  0.65739800  0.93217500  1.0
  B  B26  1  0.40010400  0.98752200  0.87746400  1.0
  B  B27  1  0.59989600  0.01247800  0.37746400  1.0
  B  B28  1  0.01247800  0.59989600  0.37746400  1.0
  B  B29  1  0.98752200  0.40010400  0.87746400  1.0
  B  B30  1  0.32759100  0.75860600  0.61513400  1.0
  B  B31  1  0.67240900  0.24139400  0.11513400  1.0
  B  B32  1  0.24139400  0.67240900  0.11513400  1.0
  B  B33  1  0.75860600  0.32759100  0.61513400  1.0
  B  B34  1  0.51232900  0.51232900  0.34479600  1.0
  B  B35  1  0.48767100  0.48767100  0.84479600  1.0
  B  B36  1  0.16344400  0.16344400  0.16204100  1.0
  B  B37  1  0.83655600  0.83655600  0.66204100  1.0

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