Tb7U(HgPt2)4

高熵材料 HEA

MP-ID: mp-3296065 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb7U(HgPt2)4

MP-ID

mp-3296065

Elements

Sites

Density

14.0310

g/cm³

Volume

439.49

Å³

Cell a

7.7779

Cell b

7.7779

Cell c

7.2653

α Angle

90.00

β Angle

90.00

γ Angle

90.72

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.38	7.7773	1.0	(1,0,0)
16.01	5.5342	3.6	(1,-1,0)
16.22	5.4653	1.5	(1,1,0)
16.70	5.3091	1.6	(1,0,1)
24.50	3.6327	14.4	(0,0,2)
29.41	3.0369	3.5	(1,-1,2)
29.53	3.0253	2.2	(1,1,2)
32.35	2.7671	11.9	(2,-2,0)
32.77	2.7326	9.9	(2,2,0)
33.77	2.6546	57.6	(2,0,2)
35.64	2.5189	96.3	(2,-1,2)
35.84	2.5057	100.0	(2,1,2)
36.39	2.4687	55.1	(3,-1,0)
36.68	2.4502	52.4	(3,1,0)
38.51	2.3374	1.1	(3,-1,1)
38.95	2.3123	1.2	(1,0,3)
40.75	2.2141	1.0	(1,1,3)
41.00	2.2012	1.0	(2,-2,2)
41.34	2.1838	2.0	(2,2,2)
41.63	2.1696	8.7	(3,-2,0)
42.13	2.1447	9.3	(3,2,0)
44.37	2.0418	12.1	(3,-1,2)
44.61	2.0313	11.8	(3,1,2)
46.72	1.9443	8.4	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.06048

eV/atom

Energy/atom

-46.45548

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-46.4555

eV/atom

Volume/atom

21.97

Å³

c/a Ratio

0.9341

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

2.6441

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5285

smaller = more stable mixing

VEC

10.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296065

Reference Citation

The crystal structure and related material properties of Tb7U(HgPt2)4 were obtained from the Materials Project database (MP-ID: mp-3296065, 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_Tb7U(HgPt2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77792690
_cell_length_b   7.77792690
_cell_length_c   7.26531207
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.71763753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7U(HgPt2)4
_chemical_formula_sum   'Tb7 U1 Hg4 Pt8'
_cell_volume   439.48891009
_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
  Tb  Tb0  1  0.67950165  0.32459992  0.50000000  1.0
  Tb  Tb1  1  0.32459992  0.67950165  0.50000000  1.0
  Tb  Tb2  1  0.17916747  0.17916747  0.00000000  1.0
  Tb  Tb3  1  0.83443479  0.83443479  0.50000000  1.0
  Tb  Tb4  1  0.16465316  0.16465316  0.50000000  1.0
  Tb  Tb5  1  0.33207275  0.66249655  0.00000000  1.0
  Tb  Tb6  1  0.66249655  0.33207275  0.00000000  1.0
  U  U7  1  0.82545093  0.82545093  0.00000000  1.0
  Hg  Hg8  1  0.49636759  0.00048968  0.25079381  1.0
  Hg  Hg9  1  0.00048968  0.49636759  0.74920619  1.0
  Hg  Hg10  1  0.49636759  0.00048968  0.74920619  1.0
  Hg  Hg11  1  0.00048968  0.49636759  0.25079381  1.0
  Pt  Pt12  1  0.86920282  0.12490702  0.23500404  1.0
  Pt  Pt13  1  0.12490702  0.86920282  0.23500404  1.0
  Pt  Pt14  1  0.37452308  0.37452308  0.73340967  1.0
  Pt  Pt15  1  0.63332119  0.63332119  0.74788379  1.0
  Pt  Pt16  1  0.12490702  0.86920282  0.76499596  1.0
  Pt  Pt17  1  0.86920282  0.12490702  0.76499596  1.0
  Pt  Pt18  1  0.63332119  0.63332119  0.25211621  1.0
  Pt  Pt19  1  0.37452308  0.37452308  0.26659033  1.0

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