TmNi4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10129 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TmNi4B

MP-ID

mp-10129

Elements

Sites

Density

9.6591

g/cm³

Volume

142.52

Å³

Cell a

4.8965

Cell b

4.8965

Cell c

6.8641

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
20.95	4.2405	8.6	(0,1,-1,0)
20.95	4.2405	17.1	(1,0,-1,0)
25.96	3.4320	6.4	(0,0,0,2)
33.59	2.6678	94.0	(1,-1,0,2)
33.59	2.6678	47.0	(1,0,-1,2)
36.71	2.4483	16.2	(1,-2,1,0)
36.71	2.4483	32.3	(2,-1,-1,0)
39.06	2.3060	9.7	(1,1,-2,1)
39.06	2.3060	4.8	(2,-1,-1,1)
39.38	2.2880	16.2	(0,0,0,3)
42.64	2.1203	36.7	(0,2,-2,0)
42.64	2.1203	36.7	(2,-2,0,0)
42.64	2.1203	36.7	(2,0,-2,0)
44.74	2.0258	3.6	(0,2,-2,1)
44.74	2.0258	7.3	(2,0,-2,1)
45.02	2.0136	9.6	(1,0,-1,3)
45.51	1.9931	50.0	(1,-2,1,2)
45.51	1.9931	100.0	(2,-1,-1,2)
53.39	1.7160	20.2	(0,0,0,4)
57.50	1.6028	1.5	(2,-3,1,0)
57.50	1.6028	1.5	(3,-2,-1,0)
57.98	1.5907	8.7	(1,0,-1,4)
59.43	1.5552	5.4	(2,-2,0,3)
59.43	1.5552	2.7	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.51160

eV/atom

Energy/atom

-6.22534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5679

eV/atom

Volume/atom

11.88

Å³

c/a Ratio

1.4018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.667

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

0.5993

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2600

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnaeo aaadtabq aaaelqnu aaaeucmy aaafcdni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10129

Reference Citation

The crystal structure and related material properties of TmNi4B were obtained from the Materials Project database (MP-ID: mp-10129, 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_TmNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89652031
_cell_length_b   4.89652204
_cell_length_c   6.86405675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNi4B
_chemical_formula_sum   'Tm2 Ni8 B2'
_cell_volume   142.52359329
_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
  Tm  Tm0  1  0.00000000  -0.00000000  0.50000000  1.0
  Tm  Tm1  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00000000  0.50000000  0.29099521  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.29099521  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.70900479  1.0
  Ni  Ni5  1  0.50000000  -0.00000000  0.70900479  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.70900479  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni9  1  0.50000000  -0.00000000  0.29099521  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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