Nd2SiAs5Pd21

高熵材料 HEA

MP-ID: mp-3295039 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Nd2SiAs5Pd21

MP-ID

mp-3295039

Elements

Sites

Density

10.1730

g/cm³

Volume

477.61

Å³

Cell a

8.8067

Cell b

8.7579

Cell c

8.7579

α Angle

60.37

β Angle

59.82

γ Angle

59.82

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
20.17	4.4033	2.9	(2,1,1)
20.28	4.3787	1.3	(1,0,-1)
23.72	3.7513	4.6	(2,1,0)
23.91	3.7210	2.1	(0,2,1)
24.86	3.5819	2.5	(2,0,0)
24.86	3.5819	2.5	(2,2,2)
32.14	2.7849	26.6	(3,2,1)
32.22	2.7787	14.6	(2,1,-1)
32.44	2.7601	6.1	(1,-1,-2)
32.44	2.7601	18.4	(1,3,2)
35.37	2.5375	49.8	(3,1,0)
35.37	2.5375	7.1	(1,-2,1)
35.58	2.5234	12.5	(0,1,3)
35.58	2.5234	4.2	(0,3,1)
37.54	2.3959	92.5	(3,2,0)
37.67	2.3879	87.1	(3,0,0)
37.67	2.3879	87.1	(3,3,3)
37.93	2.3722	49.1	(0,3,2)
40.99	2.2017	23.2	(4,2,2)
40.99	2.2017	23.2	(0,2,-2)
41.23	2.1894	100.0	(2,0,-2)
42.98	2.1045	12.5	(4,2,1)
42.98	2.1045	20.8	(1,3,-1)
43.09	2.0991	26.5	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.56878

eV/atom

Energy/atom

-22.06247

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0625

eV/atom

Volume/atom

16.47

Å³

c/a Ratio

0.9945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.034

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

0.7775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.751%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2704

smaller = more stable mixing

VEC

8.103

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295039

Reference Citation

The crystal structure and related material properties of Nd2SiAs5Pd21 were obtained from the Materials Project database (MP-ID: mp-3295039, 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_Nd2SiAs5Pd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80665903
_cell_length_b   8.75794004
_cell_length_c   8.75793979
_cell_angle_alpha   60.36837530
_cell_angle_beta   59.81581767
_cell_angle_gamma   59.81580832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2SiAs5Pd21
_chemical_formula_sum   'Nd2 Si1 As5 Pd21'
_cell_volume   477.60963731
_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
  Nd  Nd0  1  0.75032965  0.74967035  0.74967035  1.0
  Nd  Nd1  1  0.25032965  0.24967035  0.24967035  1.0
  Si  Si2  1  0.26023530  0.73976470  0.73976470  1.0
  As  As3  1  0.73848480  0.73907824  0.26151520  1.0
  As  As4  1  0.26092176  0.73907824  0.26151520  1.0
  As  As5  1  0.74079655  0.25920345  0.25920345  1.0
  As  As6  1  0.26092176  0.26151520  0.73907824  1.0
  As  As7  1  0.73848480  0.26151520  0.73907824  1.0
  Pd  Pd8  1  0.00105486  0.99894514  0.99894514  1.0
  Pd  Pd9  1  0.61475277  0.61583807  0.15465638  1.0
  Pd  Pd10  1  0.61475277  0.15465638  0.61583807  1.0
  Pd  Pd11  1  0.15500646  0.61846156  0.61846156  1.0
  Pd  Pd12  1  0.60807241  0.61846156  0.61846156  1.0
  Pd  Pd13  1  0.38153844  0.39192759  0.84499354  1.0
  Pd  Pd14  1  0.38153844  0.84499354  0.39192759  1.0
  Pd  Pd15  1  0.84534362  0.38524723  0.38524723  1.0
  Pd  Pd16  1  0.38416193  0.38524723  0.38524723  1.0
  Pd  Pd17  1  0.99930356  0.00069644  0.35053984  1.0
  Pd  Pd18  1  0.64946016  0.00069644  0.35053984  1.0
  Pd  Pd19  1  0.00303669  0.64926088  0.34466574  1.0
  Pd  Pd20  1  0.64946016  0.35053984  0.00069644  1.0
  Pd  Pd21  1  0.99930356  0.35053984  0.00069644  1.0
  Pd  Pd22  1  0.00303669  0.34466574  0.64926088  1.0
  Pd  Pd23  1  0.34576953  0.65423047  0.99397012  1.0
  Pd  Pd24  1  0.34576953  0.99397012  0.65423047  1.0
  Pd  Pd25  1  0.35073912  0.99696331  0.99696331  1.0
  Pd  Pd26  1  0.00602988  0.99397012  0.65423047  1.0
  Pd  Pd27  1  0.00602988  0.65423047  0.99397012  1.0
  Pd  Pd28  1  0.65533426  0.99696331  0.99696331  1.0

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