Tm2NbPt9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293705 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Tm2NbPt9

MP-ID

mp-3293705

Elements

Sites

Density

18.4072

g/cm³

Volume

197.25

Å³

Cell a

4.0380

Cell b

4.0380

Cell c

12.0972

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 8)

2θ	d (Å)	I	hkl
38.64	2.3303	100.0	(1,1,3)
44.89	2.0190	33.3	(2,0,0)
44.96	2.0162	15.8	(0,0,6)
65.37	1.4277	11.0	(2,2,0)
65.42	1.4267	20.9	(2,0,6)
78.58	1.2174	26.0	(3,1,3)
78.68	1.2161	11.7	(1,1,9)
82.85	1.1651	11.0	(2,2,6)

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Energy Properties

Formation Energy/atom

-1.02845

eV/atom

Energy/atom

-47.55892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.5589

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

2.9958

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9982

J/mol·K

Ω Parameter

0.9314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.132%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4040

smaller = more stable mixing

VEC

10.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6567

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293705

Reference Citation

The crystal structure and related material properties of Tm2NbPt9 were obtained from the Materials Project database (MP-ID: mp-3293705, 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_Tm2NbPt9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03800600
_cell_length_b   4.03800600
_cell_length_c   12.09716752
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2NbPt9
_chemical_formula_sum   'Tm2 Nb1 Pt9'
_cell_volume   197.25027342
_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  0.33452304  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.66547696  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.32887264  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.67112736  1.0
  Pt  Pt6  1  0.50000000  0.00000000  0.15724837  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt8  1  0.50000000  0.00000000  0.84275163  1.0
  Pt  Pt9  1  0.00000000  0.50000000  0.15724837  1.0
  Pt  Pt10  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt11  1  0.00000000  0.50000000  0.84275163  1.0

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