La2AsPd14

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294372 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

La2AsPd14

MP-ID

mp-3294372

Elements

Sites

Density

10.6210

g/cm³

Volume

576.17

Å³

Cell a

8.9664

Cell b

8.9664

Cell c

7.1667

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
12.35	7.1667	2.5	(0,0,1)
18.69	4.7486	1.4	(1,1,1)
28.15	3.1701	1.7	(2,2,0)
31.55	2.8354	1.6	(3,1,0)
32.46	2.7585	1.2	(3,0,1)
34.00	2.6366	44.5	(3,1,1)
37.89	2.3743	100.0	(2,2,2)
38.31	2.3494	66.7	(3,2,1)
39.02	2.3084	24.7	(1,0,3)
39.25	2.2952	95.4	(3,0,2)
40.23	2.2416	30.9	(4,0,0)
40.35	2.2355	17.1	(1,1,3)
42.24	2.1394	6.7	(4,0,1)
42.79	2.1134	23.5	(3,3,0)
42.90	2.1083	29.0	(2,0,3)
43.49	2.0810	34.2	(4,1,1)
44.13	2.0523	11.9	(2,1,3)
44.71	2.0271	1.3	(3,3,1)
47.07	1.9308	31.3	(4,2,1)
47.67	1.9078	3.6	(2,2,3)
52.00	1.7585	1.5	(5,1,0)
52.29	1.7497	1.9	(4,2,2)
56.23	1.6358	7.0	(2,1,4)
58.20	1.5850	7.6	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.52973

eV/atom

Energy/atom

-23.80287

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8029

eV/atom

Volume/atom

16.95

Å³

c/a Ratio

0.7993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5783

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.8082

J/mol·K

Ω Parameter

0.3380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.921%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3540

smaller = more stable mixing

VEC

8.765

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5264

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfliq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294372

Reference Citation

The crystal structure and related material properties of La2AsPd14 were obtained from the Materials Project database (MP-ID: mp-3294372, 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_La2AsPd14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96635232
_cell_length_b   8.96635232
_cell_length_c   7.16664532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2AsPd14
_chemical_formula_sum   'La4 As2 Pd28'
_cell_volume   576.16584692
_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  0.50000000  0.00000000  0.93656210  1.0
  La  La1  1  0.00000000  0.50000000  0.06343790  1.0
  La  La2  1  0.00000000  0.00000000  0.50000000  1.0
  La  La3  1  0.50000000  0.50000000  0.50000000  1.0
  As  As4  1  0.50000000  0.00000000  0.44888671  1.0
  As  As5  1  0.00000000  0.50000000  0.55111329  1.0
  Pd  Pd6  1  0.33125888  0.83125888  0.62068307  1.0
  Pd  Pd7  1  0.33125888  0.16874112  0.62068307  1.0
  Pd  Pd8  1  0.66874112  0.83125888  0.62068307  1.0
  Pd  Pd9  1  0.66874112  0.16874112  0.62068307  1.0
  Pd  Pd10  1  0.16874112  0.66874112  0.37931693  1.0
  Pd  Pd11  1  0.16874112  0.33125888  0.37931693  1.0
  Pd  Pd12  1  0.83125888  0.66874112  0.37931693  1.0
  Pd  Pd13  1  0.83125888  0.33125888  0.37931693  1.0
  Pd  Pd14  1  0.50000000  0.76664942  0.25383876  1.0
  Pd  Pd15  1  0.50000000  0.23335058  0.25383876  1.0
  Pd  Pd16  1  0.26664942  0.00000000  0.25383876  1.0
  Pd  Pd17  1  0.73335058  0.00000000  0.25383876  1.0
  Pd  Pd18  1  0.00000000  0.73335058  0.74616124  1.0
  Pd  Pd19  1  0.00000000  0.26664942  0.74616124  1.0
  Pd  Pd20  1  0.23335058  0.50000000  0.74616124  1.0
  Pd  Pd21  1  0.76664942  0.50000000  0.74616124  1.0
  Pd  Pd22  1  0.50000000  0.34858394  0.85729426  1.0
  Pd  Pd23  1  0.50000000  0.65141606  0.85729426  1.0
  Pd  Pd24  1  0.84858394  0.00000000  0.85729426  1.0
  Pd  Pd25  1  0.15141606  0.00000000  0.85729426  1.0
  Pd  Pd26  1  0.00000000  0.15141606  0.14270574  1.0
  Pd  Pd27  1  0.00000000  0.84858394  0.14270574  1.0
  Pd  Pd28  1  0.65141606  0.50000000  0.14270574  1.0
  Pd  Pd29  1  0.34858394  0.50000000  0.14270574  1.0
  Pd  Pd30  1  0.25000000  0.75000000  0.00000000  1.0
  Pd  Pd31  1  0.25000000  0.25000000  0.00000000  1.0
  Pd  Pd32  1  0.75000000  0.75000000  0.00000000  1.0
  Pd  Pd33  1  0.75000000  0.25000000  0.00000000  1.0

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