PaNi2Ge

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1006056 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PaNi2Ge

MP-ID

mp-1006056

Elements

Sites

Density

11.1452

g/cm³

Volume

62.73

Å³

Cell a

4.4601

Cell b

4.4601

Cell c

4.4601

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
24.44	3.6416	29.2	(1,1,1)
28.30	3.1537	19.7	(1,1,0)
40.45	2.2300	100.0	(2,1,1)
47.83	1.9018	15.6	(2,2,1)
50.10	1.8208	6.0	(2,2,2)
58.54	1.5769	16.7	(2,2,0)
64.38	1.4470	6.7	(3,2,2)
66.27	1.4104	8.3	(3,2,1)
73.56	1.2875	33.6	(3,3,2)
78.85	1.2139	5.2	(3,3,3)
87.48	1.1150	10.9	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.36747

eV/atom

Energy/atom

-29.04033

eV/atom

Energy above Hull

0.1290

eV/atom

Uncorrected Energy

-29.0403

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

20.3989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1963

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoabz aaadtlcv aaaehjko aaaethjj aaafcuks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006056

Reference Citation

The crystal structure and related material properties of PaNi2Ge were obtained from the Materials Project database (MP-ID: mp-1006056, 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_PaNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46006052
_cell_length_b   4.46006052
_cell_length_c   4.46006052
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaNi2Ge
_chemical_formula_sum   'Pa1 Ni2 Ge1'
_cell_volume   62.73461808
_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
  Pa  Pa0  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.50000000  1.0

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