Tm2Ni7B2Pt

高熵材料 HEA

MP-ID: mp-3294000 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Tm2Ni7B2Pt

MP-ID

mp-3294000

Elements

Sites

Density

10.7860

g/cm³

Volume

148.63

Å³

Cell a

4.9422

Cell b

4.9422

Cell c

7.0264

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
12.60	7.0264	14.2	(0,0,0,1)
20.75	4.2801	16.3	(1,0,-1,0)
24.35	3.6553	26.9	(1,0,-1,1)
25.35	3.5132	18.5	(0,0,0,2)
32.99	2.7156	73.3	(1,0,-1,2)
36.36	2.4711	60.7	(2,-1,-1,0)
38.43	2.3421	23.3	(0,0,0,3)
38.62	2.3312	35.5	(2,-1,-1,1)
42.23	2.1401	21.0	(2,0,-2,0)
42.23	2.1401	41.9	(2,-2,0,0)
44.07	2.0546	19.2	(1,0,-1,3)
44.24	2.0472	21.2	(2,0,-2,1)
44.84	2.0212	100.0	(2,-1,-1,2)
44.84	2.0212	50.0	(1,-2,1,2)
49.90	1.8277	1.8	(2,0,-2,2)
49.90	1.8277	3.6	(2,-2,0,2)
52.06	1.7566	17.1	(0,0,0,4)
53.94	1.6999	1.2	(1,1,-2,3)
53.94	1.6999	2.3	(2,-1,-1,3)
56.64	1.6251	5.7	(1,0,-1,4)
56.92	1.6177	1.5	(3,-1,-2,0)
56.92	1.6177	1.5	(3,-2,-1,0)
58.41	1.5799	6.0	(2,0,-2,3)
58.55	1.5765	5.2	(3,-1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.58417

eV/atom

Energy/atom

-18.94205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9421

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.4217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.8053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.569%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2890

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294000

Reference Citation

The crystal structure and related material properties of Tm2Ni7B2Pt were obtained from the Materials Project database (MP-ID: mp-3294000, 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_Tm2Ni7B2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94222595
_cell_length_b   4.94222570
_cell_length_c   7.02640418
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ni7B2Pt
_chemical_formula_sum   'Tm2 Ni7 B2 Pt1'
_cell_volume   148.63084683
_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  0.50000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00193817  0.50096909  0.29895156  1.0
  Ni  Ni3  1  0.49903091  0.50096909  0.29895156  1.0
  Ni  Ni4  1  0.49903091  0.50096909  0.70104844  1.0
  Ni  Ni5  1  0.49903091  0.99806183  0.70104844  1.0
  Ni  Ni6  1  0.00193817  0.50096909  0.70104844  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni8  1  0.49903091  0.99806183  0.29895156  1.0
  B  B9  1  0.66666700  0.33333300  0.50000000  1.0
  B  B10  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt11  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link