Sm10BiP2Pb5

高熵材料 HEA

MP-ID: mp-3295920 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sm10BiP2Pb5

MP-ID

mp-3295920

Elements

Sites

Density

8.8793

g/cm³

Volume

525.61

Å³

Cell a

9.3168

Cell b

9.3168

Cell c

6.9977

α Angle

90.00

β Angle

90.00

γ Angle

120.08

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.96	8.0719	2.7	(1,-1,0,0)
10.97	8.0619	4.2	(1,0,-1,0)
19.05	4.6584	1.0	(2,-1,-1,0)
22.93	3.8777	11.1	(2,-1,-1,1)
22.95	3.8744	5.4	(1,1,-2,1)
25.46	3.4989	45.4	(0,0,0,2)
27.79	3.2102	4.1	(1,-1,0,2)
27.80	3.2096	7.4	(1,0,-1,2)
29.28	3.0503	14.2	(3,-2,-1,0)
29.29	3.0487	12.5	(3,-1,-2,0)
29.32	3.0461	12.3	(2,1,-3,0)
31.99	2.7976	100.0	(2,-1,-1,2)
32.01	2.7964	49.5	(1,1,-2,2)
32.01	2.7962	65.1	(3,-2,-1,1)
32.02	2.7950	66.0	(3,-1,-2,1)
32.05	2.7929	66.6	(2,1,-3,1)
33.30	2.6906	24.0	(3,-3,0,0)
33.34	2.6873	46.7	(3,0,-3,0)
33.91	2.6437	7.0	(2,-2,0,2)
33.93	2.6423	15.7	(2,0,-2,2)
39.19	2.2986	1.3	(3,-1,-2,2)
40.29	2.2385	3.1	(4,-3,-1,0)
40.32	2.2368	4.2	(4,-1,-3,0)
40.35	2.2354	4.1	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-1.05964

eV/atom

Energy/atom

-37.46305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4631

eV/atom

Volume/atom

29.20

Å³

c/a Ratio

0.7511

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

2.1790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5445

smaller = more stable mixing

VEC

5.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295920

Reference Citation

The crystal structure and related material properties of Sm10BiP2Pb5 were obtained from the Materials Project database (MP-ID: mp-3295920, 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_Sm10BiP2Pb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31677353
_cell_length_b   9.31677446
_cell_length_c   6.99769172
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08132020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm10BiP2Pb5
_chemical_formula_sum   'Sm10 Bi1 P2 Pb5'
_cell_volume   525.60573915
_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
  Sm  Sm0  1  0.76354310  0.76354310  0.75000000  1.0
  Sm  Sm1  1  0.23522168  0.99656335  0.75000000  1.0
  Sm  Sm2  1  0.99656335  0.23522168  0.75000000  1.0
  Sm  Sm3  1  0.23662553  0.23662553  0.25000000  1.0
  Sm  Sm4  1  0.76299650  0.99982286  0.25000000  1.0
  Sm  Sm5  1  0.99982286  0.76299650  0.25000000  1.0
  Sm  Sm6  1  0.66922723  0.33245605  0.00180907  1.0
  Sm  Sm7  1  0.33245605  0.66922723  0.00180907  1.0
  Sm  Sm8  1  0.33245605  0.66922723  0.49819093  1.0
  Sm  Sm9  1  0.66922723  0.33245605  0.49819093  1.0
  Bi  Bi10  1  0.39907801  0.39907801  0.75000000  1.0
  P  P11  1  0.00060921  0.00060921  0.99946055  1.0
  P  P12  1  0.00060921  0.00060921  0.50053945  1.0
  Pb  Pb13  1  0.59978947  0.99979432  0.75000000  1.0
  Pb  Pb14  1  0.99979432  0.59978947  0.75000000  1.0
  Pb  Pb15  1  0.60072734  0.60072734  0.25000000  1.0
  Pb  Pb16  1  0.40014097  0.00111287  0.25000000  1.0
  Pb  Pb17  1  0.00111287  0.40014097  0.25000000  1.0

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