TbPa(SiPt)2

高熵材料 HEA

MP-ID: mp-3293695 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

TbPa(SiPt)2

MP-ID

mp-3293695

Elements

Sites

Density

11.9753

g/cm³

Volume

231.93

Å³

Cell a

4.2719

Cell b

7.4498

Cell c

7.2877

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
12.14	7.2877	5.5	(0,0,1)
20.79	4.2719	1.1	(1,0,0)
23.89	3.7249	1.4	(0,2,0)
24.15	3.6854	9.3	(1,0,1)
24.43	3.6439	3.0	(0,0,2)
26.88	3.3168	2.3	(0,2,1)
26.99	3.3033	45.7	(1,1,1)
27.24	3.2733	19.0	(0,1,2)
31.88	2.8075	1.7	(1,2,0)
34.23	2.6198	100.0	(1,2,1)
34.43	2.6048	48.1	(0,2,2)
34.52	2.5982	12.3	(1,1,2)
38.29	2.3506	6.7	(0,3,1)
39.00	2.3096	4.5	(0,1,3)
40.56	2.2240	2.8	(1,2,2)
42.31	2.1359	28.8	(2,0,0)
42.82	2.1117	47.5	(1,0,3)
43.97	2.0594	10.0	(1,3,1)
44.13	2.0521	6.1	(0,3,2)
48.90	1.8625	13.5	(0,4,0)
49.63	1.8370	1.3	(1,2,3)
51.06	1.7888	7.1	(2,1,2)
51.65	1.7698	4.6	(0,1,4)
52.71	1.7365	2.3	(0,3,3)

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Energy Properties

Formation Energy/atom

-1.17208

eV/atom

Energy/atom

-39.27299

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2730

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

1.7060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.7192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4196

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293695

Reference Citation

The crystal structure and related material properties of TbPa(SiPt)2 were obtained from the Materials Project database (MP-ID: mp-3293695, 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_TbPa(SiPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27187343
_cell_length_b   7.44982432
_cell_length_c   7.28770936
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPa(SiPt)2
_chemical_formula_sum   'Tb2 Pa2 Si4 Pt4'
_cell_volume   231.92921170
_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
  Tb  Tb0  1  0.75000000  0.00084020  0.22458414  1.0
  Tb  Tb1  1  0.75000000  0.50084020  0.27541586  1.0
  Pa  Pa2  1  0.25000000  0.99797528  0.78222167  1.0
  Pa  Pa3  1  0.25000000  0.49797528  0.71777833  1.0
  Si  Si4  1  0.25000000  0.75872424  0.41120841  1.0
  Si  Si5  1  0.25000000  0.25872424  0.08879159  1.0
  Si  Si6  1  0.75000000  0.20042573  0.58469339  1.0
  Si  Si7  1  0.75000000  0.70042573  0.91530661  1.0
  Pt  Pt8  1  0.25000000  0.24473637  0.42765602  1.0
  Pt  Pt9  1  0.25000000  0.74473637  0.07234398  1.0
  Pt  Pt10  1  0.75000000  0.79729818  0.58974698  1.0
  Pt  Pt11  1  0.75000000  0.29729818  0.91025302  1.0

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