Gd3P4Pd7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-647029 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Gd3P4Pd7

MP-ID

mp-647029

Elements

Sites

Density

9.4211

g/cm³

Volume

236.29

Å³

Cell a

4.0103

Cell b

8.2046

Cell c

7.9622

α Angle

71.28

β Angle

75.41

γ Angle

75.87

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
11.57	7.6464	11.4	(0,1,0)
11.95	7.4054	2.5	(0,0,1)
23.04	3.8597	2.7	(0,2,1)
23.27	3.8232	2.5	(0,2,0)
23.63	3.7657	18.8	(0,1,2)
24.12	3.6900	11.5	(1,0,1)
24.12	3.6894	11.5	(1,1,0)
27.91	3.1964	7.6	(1,-1,0)
27.92	3.1957	7.7	(1,2,1)
28.24	3.1598	5.4	(1,1,2)
28.24	3.1597	5.3	(1,0,-1)
28.55	3.1264	12.2	(0,2,2)
29.57	3.0211	3.2	(0,1,-2)
30.28	2.9516	21.2	(1,0,2)
30.29	2.9511	21.2	(1,1,-1)
30.94	2.8902	18.6	(1,-1,-1)
30.94	2.8899	18.6	(1,2,2)
34.97	2.5655	8.9	(0,1,3)
35.21	2.5488	37.1	(0,3,0)
36.08	2.4892	100.0	(1,-2,0)
36.09	2.4886	99.8	(1,3,1)
36.34	2.4722	28.4	(1,-1,2)
36.35	2.4717	28.4	(1,2,-1)
36.40	2.4685	37.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.98946

eV/atom

Energy/atom

-8.14299

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3790

eV/atom

Volume/atom

16.88

Å³

c/a Ratio

1.9854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2104

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.030520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0346

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6017

J/mol·K

Ω Parameter

0.2502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4089

smaller = more stable mixing

VEC

7.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9417

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnazh aaadrkhu aaaelptd aaaernms aaafcfyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647029

Reference Citation

The crystal structure and related material properties of Gd3P4Pd7 were obtained from the Materials Project database (MP-ID: mp-647029, 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_Gd3P4Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01032730
_cell_length_b   8.20463443
_cell_length_c   7.96221842
_cell_angle_alpha   71.28479307
_cell_angle_beta   75.41166477
_cell_angle_gamma   75.86758884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3P4Pd7
_chemical_formula_sum   'Gd3 P4 Pd7'
_cell_volume   236.28712688
_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
  Gd  Gd0  1  0.31970691  0.67685660  0.68401299  1.0
  Gd  Gd1  1  0.68025870  0.32316632  0.31602307  1.0
  Gd  Gd2  1  0.00000315  0.99998481  0.00000621  1.0
  P  P3  1  0.65937313  0.74564659  0.93595332  1.0
  P  P4  1  0.34059024  0.25443886  0.06405430  1.0
  P  P5  1  0.89438903  0.81912542  0.39197868  1.0
  P  P6  1  0.10560652  0.18086202  0.60802084  1.0
  Pd  Pd7  1  0.30441098  0.02971104  0.36075170  1.0
  Pd  Pd8  1  0.49006876  0.28324798  0.73604376  1.0
  Pd  Pd9  1  0.83291975  0.41987250  0.91412995  1.0
  Pd  Pd10  1  0.69565074  0.97033429  0.63911745  1.0
  Pd  Pd11  1  0.16713718  0.58005735  0.08589126  1.0
  Pd  Pd12  1  0.99998488  0.49999176  0.50001612  1.0
  Pd  Pd13  1  0.50990003  0.71670447  0.26400034  1.0

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