Ca2Pr6GePd24

高熵材料 HEA

MP-ID: mp-3295208 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2Pr6GePd24

MP-ID

mp-3295208

Elements

Sites

Density

9.8466

g/cm³

Volume

599.07

Å³

Cell a

8.4300

Cell b

8.4300

Cell c

8.4300

α Angle

89.95

β Angle

89.95

γ Angle

89.95

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
14.85	5.9636	1.8	(1,1,0)
14.87	5.9581	3.6	(1,0,-1)
25.87	3.4442	1.1	(2,1,1)
25.89	3.4410	1.9	(2,1,-1)
25.90	3.4399	1.0	(2,-1,-1)
31.85	2.8100	1.8	(3,0,0)
33.63	2.6651	3.3	(3,0,-1)
36.90	2.4358	33.1	(2,2,2)
36.95	2.4328	100.0	(2,2,-2)
38.49	2.3391	1.8	(3,2,0)
38.52	2.3371	1.5	(3,0,-2)
39.99	2.2546	2.0	(3,2,1)
40.03	2.2523	2.0	(3,1,-2)
42.91	2.1075	70.1	(4,0,0)
44.31	2.0441	2.1	(4,0,-1)
45.64	1.9879	1.8	(4,1,1)
50.82	1.7966	2.1	(3,2,-3)
62.27	1.4909	20.9	(4,4,0)
62.34	1.4895	21.2	(4,0,-4)
74.64	1.2716	10.5	(6,2,2)
74.70	1.2708	21.4	(6,2,-2)
74.73	1.2703	10.8	(6,-2,-2)
78.54	1.2179	3.2	(4,4,4)
78.66	1.2164	9.9	(4,4,-4)

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Energy Properties

Formation Energy/atom

-0.76729

eV/atom

Energy/atom

-23.65890

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6589

eV/atom

Volume/atom

18.15

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

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8174

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7960

J/mol·K

Ω Parameter

0.8794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4712

smaller = more stable mixing

VEC

8.061

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5896

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295208

Reference Citation

The crystal structure and related material properties of Ca2Pr6GePd24 were obtained from the Materials Project database (MP-ID: mp-3295208, 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_Ca2Pr6GePd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42996164
_cell_length_b   8.42996164
_cell_length_c   8.42996164
_cell_angle_alpha   89.94703649
_cell_angle_beta   89.94703649
_cell_angle_gamma   89.94703649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Pr6GePd24
_chemical_formula_sum   'Ca2 Pr6 Ge1 Pd24'
_cell_volume   599.06816121
_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
  Ca  Ca0  1  0.25073282  0.25073282  0.25073282  1.0
  Ca  Ca1  1  0.74926718  0.74926718  0.74926718  1.0
  Pr  Pr2  1  0.74762648  0.74762648  0.25196197  1.0
  Pr  Pr3  1  0.74762648  0.25196197  0.74762648  1.0
  Pr  Pr4  1  0.25237352  0.25237352  0.74803803  1.0
  Pr  Pr5  1  0.25237352  0.74803803  0.25237352  1.0
  Pr  Pr6  1  0.25196197  0.74762648  0.74762648  1.0
  Pr  Pr7  1  0.74803803  0.25237352  0.25237352  1.0
  Ge  Ge8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.26054967  0.49930721  0.00168672  1.0
  Pd  Pd10  1  0.73945033  0.50069279  0.99831328  1.0
  Pd  Pd11  1  0.00168672  0.26054967  0.49930721  1.0
  Pd  Pd12  1  0.49930721  0.26054967  0.00168672  1.0
  Pd  Pd13  1  0.99831328  0.73945033  0.50069279  1.0
  Pd  Pd14  1  0.50069279  0.73945033  0.99831328  1.0
  Pd  Pd15  1  0.49930721  0.00168672  0.26054967  1.0
  Pd  Pd16  1  0.26054967  0.00168672  0.49930721  1.0
  Pd  Pd17  1  0.50069279  0.99831328  0.73945033  1.0
  Pd  Pd18  1  0.73945033  0.99831328  0.50069279  1.0
  Pd  Pd19  1  0.00168672  0.49930721  0.26054967  1.0
  Pd  Pd20  1  0.99831328  0.50069279  0.73945033  1.0
  Pd  Pd21  1  0.25318715  0.49837354  0.49837354  1.0
  Pd  Pd22  1  0.74681285  0.50162646  0.50162646  1.0
  Pd  Pd23  1  0.49837354  0.25318715  0.49837354  1.0
  Pd  Pd24  1  0.50162646  0.74681285  0.50162646  1.0
  Pd  Pd25  1  0.49837354  0.49837354  0.25318715  1.0
  Pd  Pd26  1  0.50162646  0.50162646  0.74681285  1.0
  Pd  Pd27  1  0.29226647  0.00149575  0.00149575  1.0
  Pd  Pd28  1  0.70773353  0.99850425  0.99850425  1.0
  Pd  Pd29  1  0.00149575  0.29226647  0.00149575  1.0
  Pd  Pd30  1  0.99850425  0.70773353  0.99850425  1.0
  Pd  Pd31  1  0.00149575  0.00149575  0.29226647  1.0
  Pd  Pd32  1  0.99850425  0.99850425  0.70773353  1.0

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