KPr(SmB12)2

高熵材料 HEA

MP-ID: mp-3294254 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KPr(SmB12)2

MP-ID

mp-3294254

Elements

Sites

Density

4.3326

g/cm³

Volume

283.69

Å³

Cell a

7.1554

Cell b

7.1554

Cell c

5.8708

α Angle

90.00

β Angle

90.00

γ Angle

109.30

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
13.11	6.7533	14.7	(1,0,0)
15.09	5.8708	5.0	(0,0,1)
15.18	5.8361	4.9	(1,-1,0)
20.04	4.4307	13.6	(1,0,1)
21.46	4.1400	28.4	(1,1,0)
21.47	4.1390	56.7	(1,-1,1)
25.29	3.5213	4.8	(2,-1,0)
26.34	3.3834	2.8	(1,1,1)
26.39	3.3767	2.8	(2,0,0)
29.58	3.0198	3.6	(2,-1,1)
30.45	2.9354	25.3	(0,0,2)
30.54	2.9271	100.0	(2,0,1)
30.64	2.9180	24.7	(2,-2,0)
33.28	2.6921	3.3	(1,0,2)
33.36	2.6859	1.6	(2,1,0)
34.19	2.6224	1.5	(1,-1,2)
34.32	2.6131	1.4	(2,-2,1)
36.80	2.4425	3.1	(2,1,1)
37.56	2.3946	32.0	(1,1,2)
37.72	2.3851	31.7	(3,-1,0)
39.99	2.2547	3.0	(2,-1,2)
40.05	2.2511	1.5	(3,0,0)
40.73	2.2153	1.8	(2,0,2)
40.84	2.2097	1.8	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.47482

eV/atom

Energy/atom

-10.16055

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.1606

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

0.8205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3431

smaller = more stable mixing

VEC

3.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294254

Reference Citation

The crystal structure and related material properties of KPr(SmB12)2 were obtained from the Materials Project database (MP-ID: mp-3294254, 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_KPr(SmB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15535237
_cell_length_b   7.15535219
_cell_length_c   5.87081835
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.29740621
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPr(SmB12)2
_chemical_formula_sum   'K1 Pr1 Sm2 B24'
_cell_volume   283.69258129
_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
  K  K0  1  0.74993259  0.25006741  0.50000000  1.0
  Pr  Pr1  1  0.99735066  0.00264934  0.00000000  1.0
  Sm  Sm2  1  0.50308690  0.49691310  0.00000000  1.0
  Sm  Sm3  1  0.25034757  0.74965243  0.50000000  1.0
  B  B4  1  0.17619273  0.32690447  0.64846541  1.0
  B  B5  1  0.92627992  0.57567381  0.14996542  1.0
  B  B6  1  0.67309553  0.82380727  0.64846541  1.0
  B  B7  1  0.42432619  0.07372008  0.14996542  1.0
  B  B8  1  0.17619273  0.32690447  0.35153459  1.0
  B  B9  1  0.92627992  0.57567381  0.85003458  1.0
  B  B10  1  0.67309553  0.82380727  0.35153459  1.0
  B  B11  1  0.42432619  0.07372008  0.85003458  1.0
  B  B12  1  0.40164018  0.39828808  0.50000000  1.0
  B  B13  1  0.15030920  0.65054827  0.00000000  1.0
  B  B14  1  0.89776442  0.90104292  0.50000000  1.0
  B  B15  1  0.64869803  0.14883018  0.00000000  1.0
  B  B16  1  0.32483051  0.17416414  0.64844479  1.0
  B  B17  1  0.07622474  0.42699603  0.14997142  1.0
  B  B18  1  0.82583586  0.67516949  0.64844479  1.0
  B  B19  1  0.57300397  0.92377526  0.14997142  1.0
  B  B20  1  0.09895708  0.10223558  0.50000000  1.0
  B  B21  1  0.85116982  0.35130197  0.00000000  1.0
  B  B22  1  0.60171192  0.59835982  0.50000000  1.0
  B  B23  1  0.34945173  0.84969080  0.00000000  1.0
  B  B24  1  0.32483051  0.17416414  0.35155521  1.0
  B  B25  1  0.07622474  0.42699603  0.85002858  1.0
  B  B26  1  0.82583586  0.67516949  0.35155521  1.0
  B  B27  1  0.57300397  0.92377526  0.85002858  1.0

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