SrNd(PPd3)4

高熵材料 HEA

MP-ID: mp-3293523 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

SrNd(PPd3)4

MP-ID

mp-3293523

Elements

Sites

Density

8.8712

g/cm³

Volume

611.27

Å³

Cell a

8.4814

Cell b

8.4872

Cell c

8.4918

α Angle

90.00

β Angle

90.09

γ Angle

90.00

Space Group

P2_1/c

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
10.43	8.4813	9.9	(1,0,0)
14.76	6.0030	8.9	(0,1,1)
18.09	4.9025	18.2	(1,1,-1)
18.11	4.8972	16.1	(1,1,1)
23.44	3.7960	1.1	(0,2,1)
23.44	3.7951	1.9	(1,2,0)
23.45	3.7942	2.6	(1,0,2)
23.45	3.7935	1.2	(2,1,0)
25.74	3.4617	1.3	(2,1,1)
29.75	3.0029	6.3	(2,0,-2)
29.77	3.0015	11.1	(0,2,2)
29.78	2.9997	11.5	(2,2,0)
29.80	2.9980	5.4	(2,0,2)
31.60	2.8310	39.4	(2,1,-2)
31.61	2.8306	41.5	(1,2,-2)
31.62	2.8294	33.6	(2,2,-1)
31.63	2.8285	25.5	(1,2,2)
31.65	2.8273	32.8	(2,2,1)
31.65	2.8268	28.0	(2,1,2)
35.04	2.5611	96.7	(1,1,-3)
35.06	2.5593	96.5	(1,3,-1)
35.07	2.5588	89.6	(3,1,-1)
35.07	2.5588	92.5	(1,1,3)
35.07	2.5586	93.3	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.75866

eV/atom

Energy/atom

-20.54185

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5419

eV/atom

Volume/atom

16.98

Å³

c/a Ratio

1.0012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.222

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.8676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.472%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3636

smaller = more stable mixing

VEC

8.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293523

Reference Citation

The crystal structure and related material properties of SrNd(PPd3)4 were obtained from the Materials Project database (MP-ID: mp-3293523, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SrNd(PPd3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48135400
_cell_length_b   8.48723513
_cell_length_c   8.49177939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.09448568
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNd(PPd3)4
_chemical_formula_sum   'Sr2 Nd2 P8 Pd24'
_cell_volume   611.26501033
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.00000000  0.50000000  0.50000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.00000000  1.0
  Nd  Nd3  1  0.50000000  0.00000000  0.50000000  1.0
  P  P4  1  0.80855960  0.30659718  0.18987185  1.0
  P  P5  1  0.19144040  0.80659718  0.31012815  1.0
  P  P6  1  0.69157921  0.69056285  0.69509340  1.0
  P  P7  1  0.30842079  0.19056285  0.80490660  1.0
  P  P8  1  0.19144040  0.69340282  0.81012815  1.0
  P  P9  1  0.80855960  0.19340282  0.68987185  1.0
  P  P10  1  0.30842079  0.30943715  0.30490660  1.0
  P  P11  1  0.69157921  0.80943715  0.19509340  1.0
  Pd  Pd12  1  0.41908595  0.85097177  0.16600036  1.0
  Pd  Pd13  1  0.58091405  0.35097177  0.33399964  1.0
  Pd  Pd14  1  0.07825605  0.15107744  0.66219928  1.0
  Pd  Pd15  1  0.92174395  0.65107744  0.83780072  1.0
  Pd  Pd16  1  0.16923789  0.42068749  0.85227442  1.0
  Pd  Pd17  1  0.33982799  0.57924569  0.34651301  1.0
  Pd  Pd18  1  0.66017201  0.07924569  0.15348699  1.0
  Pd  Pd19  1  0.83076211  0.92068749  0.64772558  1.0
  Pd  Pd20  1  0.84636361  0.16089395  0.41911962  1.0
  Pd  Pd21  1  0.35259698  0.33208956  0.57643575  1.0
  Pd  Pd22  1  0.15363639  0.66089395  0.08088038  1.0
  Pd  Pd23  1  0.64740302  0.83208956  0.92356425  1.0
  Pd  Pd24  1  0.58091405  0.14902823  0.83399964  1.0
  Pd  Pd25  1  0.41908595  0.64902823  0.66600036  1.0
  Pd  Pd26  1  0.92174395  0.84892256  0.33780072  1.0
  Pd  Pd27  1  0.07825605  0.34892256  0.16219928  1.0
  Pd  Pd28  1  0.83076211  0.57931251  0.14772558  1.0
  Pd  Pd29  1  0.66017201  0.42075431  0.65348699  1.0
  Pd  Pd30  1  0.33982799  0.92075431  0.84651301  1.0
  Pd  Pd31  1  0.16923789  0.07931251  0.35227442  1.0
  Pd  Pd32  1  0.15363639  0.83910605  0.58088038  1.0
  Pd  Pd33  1  0.64740302  0.66791044  0.42356425  1.0
  Pd  Pd34  1  0.84636361  0.33910605  0.91911962  1.0
  Pd  Pd35  1  0.35259698  0.16791044  0.07643575  1.0

Get direct link