Pr3(NiGe)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10221 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pr3(NiGe)4

MP-ID

mp-10221

Elements

Sites

Density

7.4944

g/cm³

Volume

210.06

Å³

Cell a

12.4330

Cell b

12.4330

Cell c

12.4330

α Angle

160.77

β Angle

160.61

γ Angle

27.44

Space Group

Immm

Point Group

mmm

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
7.32	12.0782	4.0	(1,1,-1)
22.08	4.0261	1.5	(3,3,-3)
24.11	3.6909	8.7	(2,1,-2)
28.20	3.1645	4.1	(2,3,-3)
28.34	3.1493	3.4	(3,2,-3)
29.58	3.0196	4.4	(4,4,-4)
30.31	2.9488	3.2	(1,-1,0)
31.22	2.8647	16.4	(2,0,-1)
33.65	2.6632	49.3	(3,4,-4)
33.77	2.6541	5.2	(4,3,-4)
33.83	2.6498	100.0	(3,1,-2)
37.82	2.3790	6.2	(4,2,-3)
40.00	2.2542	23.7	(5,4,-5)
42.87	2.1097	2.6	(5,3,-4)
43.20	2.0940	28.8	(1,-1,1)
43.59	2.0764	28.1	(1,-1,-1)
46.80	1.9413	18.4	(6,5,-6)
48.73	1.8687	1.4	(6,4,-5)
50.08	1.8213	2.6	(0,3,-2)
52.48	1.7437	1.2	(1,4,-3)
52.73	1.7361	1.5	(4,1,-3)
53.23	1.7207	1.8	(3,5,-5)
53.56	1.7109	1.8	(5,3,-5)
53.99	1.6985	12.1	(6,7,-7)

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Energy Properties

Formation Energy/atom

-0.63767

eV/atom

Energy/atom

-5.72850

eV/atom

Energy above Hull

0.0575

eV/atom

Uncorrected Energy

-5.7285

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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 · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

17.3744

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3721

smaller = more stable mixing

VEC

5.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadaphb aaadmyju aaadrlgo aaaetobr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10221

Reference Citation

The crystal structure and related material properties of Pr3(NiGe)4 were obtained from the Materials Project database (MP-ID: mp-10221, 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_Pr3(NiGe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.43298043
_cell_length_b   12.43298043
_cell_length_c   12.43298043
_cell_angle_alpha   160.77218611
_cell_angle_beta   160.60804280
_cell_angle_gamma   27.44099477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3(NiGe)4
_chemical_formula_sum   'Pr3 Ni4 Ge4'
_cell_volume   210.06041151
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.85148200  0.35148200  0.50000000  1.0
  Pr  Pr2  1  0.14851800  0.64851800  0.50000000  1.0
  Ni  Ni3  1  0.54973200  0.54973200  0.00000000  1.0
  Ni  Ni4  1  0.45026800  0.45026800  0.00000000  1.0
  Ni  Ni5  1  0.69915500  0.19915500  0.50000000  1.0
  Ni  Ni6  1  0.30084500  0.80084500  0.50000000  1.0
  Ge  Ge7  1  0.24996500  0.24996500  0.00000000  1.0
  Ge  Ge8  1  0.59966200  0.09966200  0.50000000  1.0
  Ge  Ge9  1  0.40033800  0.90033800  0.50000000  1.0
  Ge  Ge10  1  0.75003500  0.75003500  0.00000000  1.0

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