Pr(Ge2Rh3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102817 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Pr(Ge2Rh3)2

MP-ID

mp-1102817

Elements

Sites

Density

10.1034

g/cm³

Volume

172.39

Å³

Cell a

7.1673

Cell b

7.1673

Cell c

3.8750

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
14.27	6.2071	3.4	(0,1,-1,0)
14.27	6.2071	3.4	(1,0,-1,0)
14.27	6.2070	3.4	(1,-1,0,0)
27.13	3.2871	3.0	(0,1,-1,1)
27.13	3.2871	3.0	(1,0,-1,1)
27.13	3.2871	3.0	(1,-1,0,1)
28.77	3.1036	4.6	(0,2,-2,0)
28.77	3.1035	4.6	(2,0,-2,0)
28.77	3.1035	4.5	(2,-2,0,0)
34.08	2.6310	22.8	(1,1,-2,1)
34.08	2.6310	22.8	(1,-2,1,1)
34.08	2.6310	22.8	(2,-1,-1,1)
37.11	2.4224	100.0	(0,2,-2,1)
37.11	2.4224	100.0	(2,0,-2,1)
37.11	2.4224	100.0	(2,-2,0,1)
38.37	2.3461	16.9	(1,2,-3,0)
38.37	2.3461	16.9	(2,1,-3,0)
38.37	2.3461	16.9	(1,-3,2,0)
38.37	2.3460	16.9	(2,-3,1,0)
38.37	2.3460	16.9	(3,-1,-2,0)
38.37	2.3460	16.9	(3,-2,-1,0)
43.75	2.0690	9.2	(0,3,-3,0)
43.75	2.0690	9.2	(3,0,-3,0)
43.75	2.0690	9.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.73488

eV/atom

Energy/atom

-6.86883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6609

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

0.5407

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

Rh · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

7.9057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

6.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzcy aaadsmuz aaaektoy aaaeubbo aaafcdlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102817

Reference Citation

The crystal structure and related material properties of Pr(Ge2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-1102817, 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_Pr(Ge2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16725445
_cell_length_b   7.16729147
_cell_length_c   3.87502061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99934219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(Ge2Rh3)2
_chemical_formula_sum   'Pr1 Ge4 Rh6'
_cell_volume   172.39132827
_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  -0.00000085  -0.00000994  0.00000000  1.0
  Ge  Ge1  1  0.33333498  0.66668056  0.00000000  1.0
  Ge  Ge2  1  0.80085304  0.19912528  0.50000000  1.0
  Ge  Ge3  1  0.80087643  0.60173684  0.50000000  1.0
  Ge  Ge4  1  0.39826750  0.19911468  0.50000000  1.0
  Rh  Rh5  1  0.53310527  0.46690155  0.00000000  1.0
  Rh  Rh6  1  0.53308867  0.06618147  0.00000000  1.0
  Rh  Rh7  1  0.93380509  0.46690811  0.00000000  1.0
  Rh  Rh8  1  0.20111663  0.79890494  0.50000000  1.0
  Rh  Rh9  1  0.20109806  0.40221208  0.50000000  1.0
  Rh  Rh10  1  0.59778918  0.79891145  0.50000000  1.0

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