TmBPt2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103146 · Space group: P6_222 (#180)

Materials Project API

Basic Information

Formula

TmBPt2

MP-ID

mp-1103146

Elements

Sites

Density

14.8785

g/cm³

Volume

190.82

Å³

Cell a

5.2708

Cell b

5.2709

Cell c

7.9310

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_222

Point Group

622

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
19.45	4.5647	1.8	(0,1,-1,0)
19.45	4.5647	3.7	(1,0,-1,0)
33.91	2.6437	67.2	(0,0,0,3)
34.02	2.6354	7.1	(1,1,-2,0)
34.02	2.6354	7.1	(1,-2,1,0)
34.02	2.6354	7.1	(2,-1,-1,0)
35.91	2.5010	100.0	(1,1,-2,1)
35.91	2.5010	50.0	(2,-1,-1,1)
41.13	2.1949	36.5	(1,1,-2,2)
41.13	2.1949	36.5	(1,-2,1,2)
41.13	2.1949	36.5	(2,-1,-1,2)
45.88	1.9781	1.3	(2,0,-2,2)
48.79	1.8664	9.8	(1,1,-2,3)
48.79	1.8664	4.9	(2,-1,-1,3)
58.23	1.5844	13.3	(1,1,-2,4)
58.23	1.5844	13.3	(1,-2,1,4)
58.23	1.5844	13.3	(2,-1,-1,4)
60.88	1.5216	1.6	(0,3,-3,0)
60.88	1.5216	1.6	(3,0,-3,0)
60.88	1.5216	1.6	(3,-3,0,0)
62.12	1.4943	9.4	(0,3,-3,1)
62.12	1.4943	9.4	(3,0,-3,1)
62.12	1.4943	9.4	(3,-3,0,1)
65.73	1.4206	8.3	(0,3,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.12448

eV/atom

Energy/atom

-37.48519

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4852

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

1.5047

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

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.6330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.267%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4229

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.917

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadneml aaadrlwp aaaekrzr aaaeubhp aaafivyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103146

Reference Citation

The crystal structure and related material properties of TmBPt2 were obtained from the Materials Project database (MP-ID: mp-1103146, 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_TmBPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27083586
_cell_length_b   5.27086676
_cell_length_c   7.93096569
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99979736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmBPt2
_chemical_formula_sum   'Tm3 B3 Pt6'
_cell_volume   190.81790302
_cell_formula_units_Z   3
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  0.50000000  -0.00000000  0.66666700  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm2  1  -0.00000000  0.50000000  0.33333300  1.0
  B  B3  1  0.50000000  -0.00000000  0.16666700  1.0
  B  B4  1  0.50000000  0.50000000  0.50000000  1.0
  B  B5  1  -0.00000000  0.50000000  0.83333300  1.0
  Pt  Pt6  1  0.84791380  0.69582761  0.66666700  1.0
  Pt  Pt7  1  0.84791380  0.15208720  0.99999900  1.0
  Pt  Pt8  1  0.30417239  0.15208720  0.33333400  1.0
  Pt  Pt9  1  0.15208620  0.30417239  0.66666700  1.0
  Pt  Pt10  1  0.15208620  0.84791280  0.99999900  1.0
  Pt  Pt11  1  0.69582761  0.84791280  0.33333400  1.0

Get direct link