Ba3BiP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1013691 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3BiP

MP-ID

mp-1013691

Elements

Sites

Density

4.6711

g/cm³

Volume

231.76

Å³

Cell a

6.1425

Cell b

6.1425

Cell c

6.1425

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
14.42	6.1425	1.0	(1,0,0)
20.45	4.3434	8.4	(1,1,0)
25.11	3.5464	100.0	(1,1,1)
29.07	3.0712	64.3	(2,0,0)
35.81	2.5077	4.2	(2,1,1)
41.59	2.1717	48.6	(2,2,0)
46.77	1.9424	2.0	(3,1,0)
49.20	1.8520	49.1	(3,1,1)
51.54	1.7732	17.3	(2,2,2)
56.02	1.6417	2.4	(3,2,1)
60.27	1.5356	8.2	(4,0,0)
64.35	1.4478	1.2	(4,1,1)
66.33	1.4092	20.4	(3,3,1)
68.29	1.3735	22.7	(4,2,0)
75.88	1.2538	17.0	(4,2,2)
79.58	1.2046	1.4	(5,1,0)
81.41	1.1821	15.7	(5,1,1)

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Energy Properties

Formation Energy/atom

-0.84508

eV/atom

Energy/atom

-3.85757

eV/atom

Energy above Hull

0.1010

eV/atom

Uncorrected Energy

-3.8576

eV/atom

Volume/atom

46.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Ba · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.4472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5976

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadodcl aaadvvuo aaadxbyq aaaepfgu aaafbepc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013691

Reference Citation

The crystal structure and related material properties of Ba3BiP were obtained from the Materials Project database (MP-ID: mp-1013691, 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_Ba3BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14248500
_cell_length_b   6.14248500
_cell_length_c   6.14248500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3BiP
_chemical_formula_sum   'Ba3 Bi1 P1'
_cell_volume   231.75670828
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.50000000  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

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