La2Si5AsPd21

高熵材料 HEA

MP-ID: mp-3293770 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

La2Si5AsPd21

MP-ID

mp-3293770

Elements

Sites

Density

9.7829

g/cm³

Volume

463.05

Å³

Cell a

8.7025

Cell b

8.7025

Cell c

8.6474

α Angle

60.21

β Angle

60.21

γ Angle

59.58

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
24.11	3.6915	2.1	(2,1,2)
32.41	2.7622	14.6	(3,2,1)
32.67	2.7414	22.2	(3,1,2)
32.75	2.7346	13.2	(2,1,3)
35.67	2.5173	11.8	(3,3,2)
35.67	2.5173	11.8	(1,1,-2)
35.90	2.5015	29.4	(3,2,3)
37.78	2.3812	29.2	(3,3,1)
38.08	2.3634	100.0	(3,3,3)
38.22	2.3546	31.1	(3,1,3)
38.22	2.3546	31.1	(2,-1,2)
41.51	2.1755	9.7	(4,2,2)
41.51	2.1755	29.0	(2,0,-2)
41.78	2.1619	21.8	(2,2,4)
43.38	2.0858	19.5	(4,3,2)
43.65	2.0738	17.7	(4,2,3)
43.78	2.0679	18.0	(3,2,4)
43.86	2.0641	3.9	(3,3,0)
44.19	2.0496	3.6	(4,1,1)
44.45	2.0382	10.1	(3,0,3)
46.99	1.9336	1.5	(3,1,4)
48.70	1.8698	1.1	(4,0,1)
48.90	1.8627	8.0	(4,4,2)
48.90	1.8627	2.7	(2,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.70726

eV/atom

Energy/atom

-21.40503

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4050

eV/atom

Volume/atom

15.97

Å³

c/a Ratio

0.9937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0101

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 · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.172

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8373

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9617

J/mol·K

Ω Parameter

0.5200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2873

smaller = more stable mixing

VEC

8.241

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.221

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293770

Reference Citation

The crystal structure and related material properties of La2Si5AsPd21 were obtained from the Materials Project database (MP-ID: mp-3293770, 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_La2Si5AsPd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70247959
_cell_length_b   8.70247907
_cell_length_c   8.64742721
_cell_angle_alpha   60.20903891
_cell_angle_beta   60.20904086
_cell_angle_gamma   59.58190995
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Si5AsPd21
_chemical_formula_sum   'La2 Si5 As1 Pd21'
_cell_volume   463.04515178
_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  0.75015386  0.75015386  0.74984614  1.0
  La  La1  1  0.25015386  0.25015386  0.24984614  1.0
  Si  Si2  1  0.26298239  0.73719786  0.26280214  1.0
  Si  Si3  1  0.73719786  0.26298239  0.26280214  1.0
  Si  Si4  1  0.26290322  0.26290322  0.73709678  1.0
  Si  Si5  1  0.73719786  0.26298239  0.73701761  1.0
  Si  Si6  1  0.26298239  0.73719786  0.73701761  1.0
  As  As7  1  0.73882545  0.73882545  0.26117455  1.0
  Pd  Pd8  1  0.00091451  0.00091451  0.99908549  1.0
  Pd  Pd9  1  0.61119873  0.61119873  0.15771603  1.0
  Pd  Pd10  1  0.61339346  0.15705090  0.61477832  1.0
  Pd  Pd11  1  0.15705090  0.61339346  0.61477832  1.0
  Pd  Pd12  1  0.61119873  0.61119873  0.61988851  1.0
  Pd  Pd13  1  0.38522168  0.38522168  0.84294910  1.0
  Pd  Pd14  1  0.38011149  0.84228397  0.38880127  1.0
  Pd  Pd15  1  0.84228397  0.38011149  0.38880127  1.0
  Pd  Pd16  1  0.38522168  0.38522168  0.38660654  1.0
  Pd  Pd17  1  0.00121430  0.00121430  0.34404820  1.0
  Pd  Pd18  1  0.65287826  0.00704400  0.34712174  1.0
  Pd  Pd19  1  0.00704400  0.65287826  0.34712174  1.0
  Pd  Pd20  1  0.65595180  0.34647780  0.99878570  1.0
  Pd  Pd21  1  0.99899288  0.34415923  0.00100712  1.0
  Pd  Pd22  1  0.99899288  0.34415923  0.65584077  1.0
  Pd  Pd23  1  0.34647780  0.65595180  0.99878570  1.0
  Pd  Pd24  1  0.34415923  0.99899288  0.65584077  1.0
  Pd  Pd25  1  0.34415923  0.99899288  0.00100712  1.0
  Pd  Pd26  1  0.00121430  0.00121430  0.65352220  1.0
  Pd  Pd27  1  0.00704400  0.65287826  0.99295600  1.0
  Pd  Pd28  1  0.65287826  0.00704400  0.99295600  1.0

Get direct link