SrBi(PO4)2

高熵材料 HEA

MP-ID: mp-1046244 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrBi(PO4)2

MP-ID

mp-1046244

Elements

Sites

Density

4.4642

g/cm³

Volume

361.96

Å³

Cell a

5.5176

Cell b

7.2249

Cell c

9.7452

α Angle

106.94

β Angle

97.79

γ Angle

97.71

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
9.65	9.1627	84.3	(0,0,1)
13.03	6.7943	51.3	(0,1,0)
13.56	6.5312	2.4	(0,1,-1)
16.49	5.3742	28.6	(1,0,0)
17.53	5.0602	69.6	(1,0,-1)
18.55	4.7834	41.5	(0,1,1)
19.09	4.6498	34.2	(1,-1,0)
19.38	4.5813	29.2	(0,0,2)
19.66	4.5154	28.9	(0,1,-2)
20.93	4.2443	67.2	(1,-1,1)
21.88	4.0616	36.5	(1,1,-1)
21.92	4.0550	53.6	(1,-1,-1)
22.90	3.8831	11.1	(1,1,0)
23.07	3.8545	8.7	(1,0,-2)
24.92	3.5737	6.7	(0,2,-1)
24.99	3.5637	8.9	(1,1,-2)
26.23	3.3972	18.7	(0,2,0)
26.53	3.3596	1.5	(1,-1,2)
26.68	3.3413	35.1	(0,1,2)
27.31	3.2656	100.0	(0,2,-2)
27.62	3.2302	84.1	(1,1,1)
28.00	3.1867	14.9	(0,1,-3)
28.10	3.1750	1.3	(1,-1,-2)
28.27	3.1570	7.6	(1,-2,1)

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Energy Properties

Formation Energy/atom

-2.58258

eV/atom

Energy/atom

-7.24901

eV/atom

Energy above Hull

0.1078

eV/atom

Uncorrected Energy

-6.7910

eV/atom

Volume/atom

15.08

Å³

c/a Ratio

1.7662

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.2410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.637%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8123

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnti aaaeauxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046244

Reference Citation

The crystal structure and related material properties of SrBi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-1046244, 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_SrBi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51759900
_cell_length_b   7.22489438
_cell_length_c   9.74518414
_cell_angle_alpha   106.94443891
_cell_angle_beta   97.78745957
_cell_angle_gamma   97.70727401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBi(PO4)2
_chemical_formula_sum   'Sr2 Bi2 P4 O16'
_cell_volume   361.96125856
_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
  Sr  Sr0  1  0.23854800  0.80350700  0.06146200  1.0
  Sr  Sr1  1  0.76145200  0.19649300  0.93853800  1.0
  Bi  Bi2  1  0.67778700  0.79854200  0.55837700  1.0
  Bi  Bi3  1  0.32221300  0.20145800  0.44162300  1.0
  P  P4  1  0.36143700  0.39412900  0.20113000  1.0
  P  P5  1  0.63856300  0.60587100  0.79887000  1.0
  P  P6  1  0.81063400  0.01842400  0.28489600  1.0
  P  P7  1  0.18936600  0.98157600  0.71510400  1.0
  O  O8  1  0.84790900  0.54983800  0.89171900  1.0
  O  O9  1  0.59028000  0.43953000  0.13384800  1.0
  O  O10  1  0.69796400  0.82547400  0.80438800  1.0
  O  O11  1  0.97067400  0.09279500  0.68808700  1.0
  O  O12  1  0.40972000  0.56047000  0.86615200  1.0
  O  O13  1  0.08522900  0.76095400  0.62099900  1.0
  O  O14  1  0.91477100  0.23904600  0.37900100  1.0
  O  O15  1  0.27123200  0.01383800  0.87869200  1.0
  O  O16  1  0.30203600  0.17452600  0.19561200  1.0
  O  O17  1  0.72876800  0.98616200  0.12130800  1.0
  O  O18  1  0.15209100  0.45016200  0.10828100  1.0
  O  O19  1  0.39912000  0.50999100  0.36577000  1.0
  O  O20  1  0.60088000  0.49000900  0.63423000  1.0
  O  O21  1  0.58010700  0.94418100  0.34740400  1.0
  O  O22  1  0.02932600  0.90720500  0.31191300  1.0
  O  O23  1  0.41989300  0.05581900  0.65259600  1.0

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