Tm(Ni2B)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294037 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tm(Ni2B)6

MP-ID

mp-3294037

Elements

Sites

Density

8.3745

g/cm³

Volume

186.02

Å³

Cell a

5.9459

Cell b

5.9459

Cell c

5.9459

α Angle

104.42

β Angle

104.42

γ Angle

104.42

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.89	4.6988	5.0	(1,0,-1)
25.06	3.5539	8.1	(1,1,-1)
26.78	3.3291	2.4	(1,1,0)
31.56	2.8345	14.3	(2,0,-1)
32.97	2.7164	26.1	(0,2,0)
32.97	2.7164	13.0	(2,0,0)
33.02	2.7128	31.3	(2,-1,-1)
36.96	2.4322	1.3	(1,1,1)
38.27	2.3517	2.4	(2,1,-1)
41.82	2.1600	57.4	(2,1,0)
41.89	2.1564	100.0	(2,1,-2)
46.33	1.9599	3.1	(3,-1,-1)
47.36	1.9195	22.3	(3,0,-1)
50.39	1.8109	18.2	(2,2,-1)
50.45	1.8088	1.2	(3,0,-2)
51.33	1.7800	2.1	(2,1,1)
51.42	1.7770	6.4	(2,2,-2)
51.45	1.7760	1.0	(3,-1,-2)
54.29	1.6898	7.3	(3,1,-1)
55.18	1.6645	6.3	(2,2,0)
55.27	1.6621	7.6	(3,1,-2)
58.06	1.5887	1.3	(3,-2,-2)
58.86	1.5690	5.5	(3,1,0)
58.97	1.5663	12.7	(3,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.38877

eV/atom

Energy/atom

-12.12455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1246

eV/atom

Volume/atom

9.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.3253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.031%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1680

smaller = more stable mixing

VEC

7.947

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 (1)

aaahfkvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294037

Reference Citation

The crystal structure and related material properties of Tm(Ni2B)6 were obtained from the Materials Project database (MP-ID: mp-3294037, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm(Ni2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94585392
_cell_length_b   5.94585401
_cell_length_c   5.94585394
_cell_angle_alpha   104.41923435
_cell_angle_beta   104.41923815
_cell_angle_gamma   104.41924027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(Ni2B)6
_chemical_formula_sum   'Tm1 Ni12 B6'
_cell_volume   186.01553064
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.13000367  0.86999633  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.13000367  0.86999633  1.0
  Ni  Ni3  1  0.86999633  0.50000000  0.13000367  1.0
  Ni  Ni4  1  0.50000000  0.86999633  0.13000367  1.0
  Ni  Ni5  1  0.13000367  0.50000000  0.86999633  1.0
  Ni  Ni6  1  0.86999633  0.13000367  0.50000000  1.0
  Ni  Ni7  1  0.54788612  0.81383716  0.54788612  1.0
  Ni  Ni8  1  0.54788612  0.54788612  0.81383716  1.0
  Ni  Ni9  1  0.81383716  0.54788612  0.54788612  1.0
  Ni  Ni10  1  0.45211388  0.18616284  0.45211388  1.0
  Ni  Ni11  1  0.45211388  0.45211388  0.18616284  1.0
  Ni  Ni12  1  0.18616284  0.45211388  0.45211388  1.0
  B  B13  1  0.76388772  0.32598823  0.76388772  1.0
  B  B14  1  0.76388772  0.76388772  0.32598823  1.0
  B  B15  1  0.32598823  0.76388772  0.76388772  1.0
  B  B16  1  0.23611228  0.67401177  0.23611228  1.0
  B  B17  1  0.23611228  0.23611228  0.67401177  1.0
  B  B18  1  0.67401177  0.23611228  0.23611228  1.0

Get direct link