BiAs2(Pd2Pb)3

高熵材料 HEA

MP-ID: mp-3294003 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

BiAs2(Pd2Pb)3

MP-ID

mp-3294003

Elements

Sites

Density

11.0404

g/cm³

Volume

243.50

Å³

Cell a

6.9021

Cell b

6.9677

Cell c

5.8807

α Angle

89.74

β Angle

90.32

γ Angle

120.57

Space Group

Point Group

Crystal System

Triclinic

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
14.71	6.0225	6.5	(1,-1,0)
14.77	5.9992	1.0	(0,1,0)
21.13	4.2038	8.9	(0,1,1)
21.18	4.1952	9.0	(0,1,-1)
21.22	4.1880	6.2	(1,0,-1)
21.30	4.1721	6.1	(1,0,1)
29.67	3.0112	10.2	(2,-2,0)
29.75	3.0033	93.3	(1,-2,-1)
29.79	2.9996	14.4	(0,2,0)
29.87	2.9913	93.0	(1,-2,1)
29.95	2.9833	90.8	(2,-1,-1)
30.07	2.9714	13.0	(2,0,0)
30.10	2.9690	100.0	(1,1,-1)
30.10	2.9688	94.2	(2,-1,1)
30.13	2.9663	99.6	(1,1,1)
30.40	2.9403	26.8	(0,0,2)
33.51	2.6743	17.2	(0,2,1)
33.57	2.6699	17.8	(0,2,-1)
33.75	2.6561	22.8	(2,0,-1)
33.85	2.6484	47.8	(1,-1,-2)
33.85	2.6480	21.9	(2,0,1)
33.93	2.6424	5.5	(0,1,2)
33.97	2.6394	4.8	(1,0,-2)
33.98	2.6381	5.2	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.34504

eV/atom

Energy/atom

-33.22300

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2230

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

0.8520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

4.7003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0824

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.738

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294003

Reference Citation

The crystal structure and related material properties of BiAs2(Pd2Pb)3 were obtained from the Materials Project database (MP-ID: mp-3294003, 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…

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Raw CIF Data

# generated using pymatgen
data_BiAs2(Pd2Pb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90206333
_cell_length_b   6.96764573
_cell_length_c   5.88066745
_cell_angle_alpha   89.73563414
_cell_angle_beta   90.32185068
_cell_angle_gamma   120.56921911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2(Pd2Pb)3
_chemical_formula_sum   'Bi1 As2 Pd6 Pb3'
_cell_volume   243.49764862
_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
  Bi  Bi0  1  0.01328626  0.65823075  0.69121368  1.0
  As  As1  1  0.70021011  0.70568114  0.29467394  1.0
  As  As2  1  0.29647331  0.29466870  0.79586150  1.0
  Pd  Pd3  1  0.66947454  0.43232624  0.00285302  1.0
  Pd  Pd4  1  0.33046167  0.56937324  0.50268590  1.0
  Pd  Pd5  1  0.94887420  0.94867502  0.98077439  1.0
  Pd  Pd6  1  0.05482308  0.04771768  0.47991258  1.0
  Pd  Pd7  1  0.41685279  0.66575660  0.99898911  1.0
  Pd  Pd8  1  0.58043205  0.33692670  0.50323004  1.0
  Pb  Pb9  1  0.98406096  0.33803926  0.19117267  1.0
  Pb  Pb10  1  0.34924036  0.99227286  0.19009482  1.0
  Pb  Pb11  1  0.65580968  0.01033180  0.68853735  1.0

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