La7PrGePd24

高熵材料 HEA

MP-ID: mp-3295198 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

La7PrGePd24

MP-ID

mp-3295198

Elements

Sites

Density

10.1292

g/cm³

Volume

613.12

Å³

Cell a

8.4954

Cell b

8.4954

Cell c

8.4954

α Angle

90.01

β Angle

89.99

γ Angle

89.99

Space Group

R3m

Point Group

Crystal System

Trigonal

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 17)

2θ	d (Å)	I	hkl
29.74	3.0039	1.9	(2,2,0)
29.75	3.0032	1.9	(2,0,-2)
31.60	2.8318	1.8	(3,0,0)
36.64	2.4526	100.0	(2,2,2)
36.65	2.4518	33.3	(2,-2,-2)
38.19	2.3565	1.3	(3,2,0)
38.20	2.3559	1.3	(3,0,-2)
42.57	2.1238	70.1	(4,0,0)
43.94	2.0605	2.1	(4,1,0)
61.76	1.5020	21.3	(4,4,0)
61.78	1.5016	21.3	(4,0,-4)
74.01	1.2809	10.8	(6,2,2)
74.02	1.2808	21.7	(6,2,-2)
74.03	1.2805	10.8	(6,-2,-2)
77.90	1.2263	10.0	(4,4,4)
77.93	1.2259	3.3	(4,-4,-4)
78.87	1.2136	1.0	(7,0,0)

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Energy Properties

Formation Energy/atom

-0.85157

eV/atom

Energy/atom

-25.17097

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1710

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.7724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4220

J/mol·K

Ω Parameter

0.2598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4677

smaller = more stable mixing

VEC

8.121

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.936

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295198

Reference Citation

The crystal structure and related material properties of La7PrGePd24 were obtained from the Materials Project database (MP-ID: mp-3295198, 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_La7PrGePd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49534849
_cell_length_b   8.49534849
_cell_length_c   8.49534849
_cell_angle_alpha   90.01411073
_cell_angle_beta   89.98588927
_cell_angle_gamma   89.98588927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7PrGePd24
_chemical_formula_sum   'La7 Pr1 Ge1 Pd24'
_cell_volume   613.11728157
_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
  La  La0  1  0.25325448  0.25303717  0.25303717  1.0
  La  La1  1  0.74710962  0.74715367  0.74715367  1.0
  La  La2  1  0.74696283  0.74674552  0.25303717  1.0
  La  La3  1  0.74696283  0.25303717  0.74674552  1.0
  La  La4  1  0.25284633  0.25289038  0.74715367  1.0
  La  La5  1  0.25284633  0.74715367  0.25289038  1.0
  La  La6  1  0.25294933  0.74705067  0.74705067  1.0
  Pr  Pr7  1  0.74769227  0.25230773  0.25230773  1.0
  Ge  Ge8  1  0.99997527  0.00002473  0.00002473  1.0
  Pd  Pd9  1  0.26038765  0.49994204  0.00010844  1.0
  Pd  Pd10  1  0.73952274  0.49998031  0.99992928  1.0
  Pd  Pd11  1  0.00007072  0.26047726  0.49998031  1.0
  Pd  Pd12  1  0.50001969  0.26047726  0.99992928  1.0
  Pd  Pd13  1  0.99989156  0.73961235  0.49994204  1.0
  Pd  Pd14  1  0.50005796  0.73961235  0.00010844  1.0
  Pd  Pd15  1  0.50001969  0.99992928  0.26047726  1.0
  Pd  Pd16  1  0.26038765  0.00010844  0.49994204  1.0
  Pd  Pd17  1  0.50005796  0.00010844  0.73961235  1.0
  Pd  Pd18  1  0.73952274  0.99992928  0.49998031  1.0
  Pd  Pd19  1  0.00007072  0.49998031  0.26047726  1.0
  Pd  Pd20  1  0.99989156  0.49994204  0.73961235  1.0
  Pd  Pd21  1  0.25338436  0.49996671  0.49996671  1.0
  Pd  Pd22  1  0.74659632  0.49996809  0.49996809  1.0
  Pd  Pd23  1  0.50003191  0.25340368  0.49996809  1.0
  Pd  Pd24  1  0.50003329  0.74661564  0.49996671  1.0
  Pd  Pd25  1  0.50003191  0.49996809  0.25340368  1.0
  Pd  Pd26  1  0.50003329  0.49996671  0.74661564  1.0
  Pd  Pd27  1  0.29227540  0.00005464  0.00005464  1.0
  Pd  Pd28  1  0.70784458  0.00031235  0.00031235  1.0
  Pd  Pd29  1  0.99968765  0.29215542  0.00031235  1.0
  Pd  Pd30  1  0.99994536  0.70772460  0.00005464  1.0
  Pd  Pd31  1  0.99968765  0.00031235  0.29215542  1.0
  Pd  Pd32  1  0.99994536  0.00005464  0.70772460  1.0

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