La2(SnPd3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295069 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

La2(SnPd3)3

MP-ID

mp-3295069

Elements

Sites

Density

9.9408

g/cm³

Volume

531.77

Å³

Cell a

8.0807

Cell b

8.0807

Cell c

9.3670

α Angle

90.00

β Angle

90.00

γ Angle

119.61

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.67	6.9843	1.2	(1,-1,0,0)
15.77	5.6203	4.8	(1,0,-1,1)
18.95	4.6835	6.1	(0,0,0,2)
23.99	3.7099	2.5	(2,-1,-1,1)
25.51	3.4922	2.9	(2,-2,0,0)
27.11	3.2891	3.4	(2,0,-2,1)
29.09	3.0696	3.2	(1,1,-2,2)
29.19	3.0592	7.0	(2,-1,-1,2)
31.35	2.8532	1.3	(1,0,-1,3)
31.84	2.8102	5.5	(2,0,-2,2)
31.97	2.7996	18.1	(2,-2,0,2)
33.70	2.6599	10.7	(2,1,-3,0)
33.93	2.6420	4.2	(3,-2,-1,0)
35.07	2.5587	6.1	(2,1,-3,1)
35.21	2.5487	8.0	(3,-1,-2,1)
35.21	2.5487	8.0	(1,-3,2,1)
36.28	2.4760	38.9	(1,1,-2,3)
36.36	2.4706	100.0	(2,-1,-1,3)
38.44	2.3418	47.6	(3,0,-3,0)
38.44	2.3418	47.6	(0,3,-3,0)
38.44	2.3418	25.9	(0,0,0,4)
38.58	2.3337	5.6	(2,0,-2,3)
38.68	2.3281	43.5	(3,-3,0,0)
38.94	2.3129	27.2	(2,1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.75165

eV/atom

Energy/atom

-25.06395

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0640

eV/atom

Volume/atom

18.99

Å³

c/a Ratio

1.1592

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.3098

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3764

smaller = more stable mixing

VEC

7.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295069

Reference Citation

The crystal structure and related material properties of La2(SnPd3)3 were obtained from the Materials Project database (MP-ID: mp-3295069, 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_La2(SnPd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08070711
_cell_length_b   8.08070584
_cell_length_c   9.36698667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.60984112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2(SnPd3)3
_chemical_formula_sum   'La4 Sn6 Pd18'
_cell_volume   531.76926813
_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
  La  La0  1  0.33112374  0.01802727  0.75000000  1.0
  La  La1  1  0.66887626  0.98197273  0.25000000  1.0
  La  La2  1  0.01802727  0.33112374  0.75000000  1.0
  La  La3  1  0.98197273  0.66887626  0.25000000  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn5  1  0.67942709  0.32057291  0.00000000  1.0
  Sn  Sn6  1  0.32057291  0.67942709  0.50000000  1.0
  Sn  Sn7  1  0.32057291  0.67942709  0.00000000  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn9  1  0.67942709  0.32057291  0.50000000  1.0
  Pd  Pd10  1  0.33584536  0.33584536  0.96510576  1.0
  Pd  Pd11  1  0.45215173  0.64524475  0.75000000  1.0
  Pd  Pd12  1  0.54784827  0.35475525  0.25000000  1.0
  Pd  Pd13  1  0.64524475  0.45215173  0.75000000  1.0
  Pd  Pd14  1  0.00772098  0.34148727  0.08322438  1.0
  Pd  Pd15  1  0.99227902  0.65851273  0.58322438  1.0
  Pd  Pd16  1  0.34148727  0.00772098  0.41677562  1.0
  Pd  Pd17  1  0.65851273  0.99227902  0.91677562  1.0
  Pd  Pd18  1  0.99227902  0.65851273  0.91677562  1.0
  Pd  Pd19  1  0.00772098  0.34148727  0.41677562  1.0
  Pd  Pd20  1  0.65851273  0.99227902  0.58322438  1.0
  Pd  Pd21  1  0.85522121  0.85522121  0.75000000  1.0
  Pd  Pd22  1  0.33584536  0.33584536  0.53489424  1.0
  Pd  Pd23  1  0.66415464  0.66415464  0.03489424  1.0
  Pd  Pd24  1  0.34148727  0.00772098  0.08322438  1.0
  Pd  Pd25  1  0.66415464  0.66415464  0.46510576  1.0
  Pd  Pd26  1  0.14477879  0.14477879  0.25000000  1.0
  Pd  Pd27  1  0.35475525  0.54784827  0.25000000  1.0

Get direct link