Ba(Ge3Pt)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642304 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Ba(Ge3Pt)4

MP-ID

mp-642304

Elements

Sites

Density

8.9536

g/cm³

Volume

331.85

Å³

Cell a

7.5542

Cell b

7.5542

Cell c

7.5542

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
20.36	4.3614	41.7	(1,-1,1)
20.36	4.3614	20.8	(1,1,-1)
25.01	3.5611	1.3	(2,-1,-1)
28.95	3.0840	100.0	(2,0,-2)
28.95	3.0840	20.0	(0,2,0)
32.46	2.7584	65.4	(2,-1,-2)
32.46	2.7584	32.7	(2,1,-2)
35.66	2.5181	26.4	(3,-1,-1)
38.62	2.3313	34.9	(3,-1,-2)
38.62	2.3313	6.3	(0,3,-1)
41.41	2.1807	13.3	(2,-2,2)
41.41	2.1807	6.7	(2,2,-2)
44.04	2.0560	1.0	(3,0,-3)
46.56	1.9505	23.0	(3,-3,1)
46.56	1.9505	72.9	(3,1,-1)
48.98	1.8597	1.9	(2,1,1)
51.31	1.7806	50.2	(4,-2,-2)
51.31	1.7806	50.2	(2,2,0)
53.57	1.7107	36.9	(3,-2,-3)
53.57	1.7107	4.7	(3,1,0)
57.90	1.5926	2.2	(4,-2,-3)
57.90	1.5926	1.1	(3,2,-4)
59.99	1.5420	3.5	(4,-4,0)
59.99	1.5420	6.9	(4,0,-4)

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Energy Properties

Formation Energy/atom

-0.36929

eV/atom

Energy/atom

-5.17399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8310

eV/atom

Volume/atom

19.52

Å³

c/a Ratio

1.0000

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

Ge · 0.706

Element Family

PostTransition-Noble

Solute Fraction

0.294

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

1.4985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3016

smaller = more stable mixing

VEC

5.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.824

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnhxp aaadqxoy aaaeknew aaaeuezt aaafjenp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642304

Reference Citation

The crystal structure and related material properties of Ba(Ge3Pt)4 were obtained from the Materials Project database (MP-ID: mp-642304, 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_Ba(Ge3Pt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55422163
_cell_length_b   7.55422157
_cell_length_c   7.55422166
_cell_angle_alpha   109.47121536
_cell_angle_beta   109.47121527
_cell_angle_gamma   109.47123391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(Ge3Pt)4
_chemical_formula_sum   'Ba1 Ge12 Pt4'
_cell_volume   331.85415545
_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
  Ba  Ba0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ge  Ge1  1  0.64317189  0.84757181  0.49074270  1.0
  Ge  Ge2  1  0.79559908  0.64317189  0.15242819  1.0
  Ge  Ge3  1  0.15242819  0.50925730  0.35682811  1.0
  Ge  Ge4  1  0.64317189  0.15242819  0.79559908  1.0
  Ge  Ge5  1  0.50925730  0.35682811  0.15242819  1.0
  Ge  Ge6  1  0.15242819  0.79559908  0.64317189  1.0
  Ge  Ge7  1  0.35682811  0.15242819  0.50925730  1.0
  Ge  Ge8  1  0.84757181  0.20439992  0.35682811  1.0
  Ge  Ge9  1  0.35682811  0.84757181  0.20439992  1.0
  Ge  Ge10  1  0.20439992  0.35682811  0.84757181  1.0
  Ge  Ge11  1  0.49074270  0.64317189  0.84757181  1.0
  Ge  Ge12  1  0.84757181  0.49074270  0.64317189  1.0
  Pt  Pt13  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt14  1  -0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt15  1  -0.00000000  0.50000000  -0.00000000  1.0
  Pt  Pt16  1  0.50000000  0.00000000  -0.00000000  1.0

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