YbPr3(BeSi3)2

高熵材料 HEA

MP-ID: mp-3250638 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

YbPr3(BeSi3)2

MP-ID

mp-3250638

Elements

Sites

Density

5.4847

g/cm³

Volume

236.85

Å³

Cell a

8.1246

Cell b

7.9197

Cell c

5.8905

α Angle

70.33

β Angle

66.62

γ Angle

43.05

Space Group

F222

Point Group

222

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
16.44	5.3918	2.1	(1,0,0)
20.38	4.3580	37.7	(1,0,1)
22.43	3.9631	1.0	(0,1,1)
25.97	3.4312	66.8	(1,0,-1)
25.99	3.4284	33.2	(2,2,0)
33.23	2.6959	100.0	(2,0,0)
33.23	2.6959	33.3	(2,2,2)
33.25	2.6945	66.7	(3,2,1)
41.44	2.1790	23.1	(2,0,2)
45.79	1.9815	17.2	(0,2,2)
45.83	1.9799	17.2	(3,2,-1)
45.83	1.9799	17.2	(3,4,1)
49.56	1.8394	5.9	(3,0,1)
49.56	1.8394	17.7	(1,-2,1)
49.57	1.8390	11.7	(4,2,2)
50.60	1.8038	3.8	(1,-2,-1)
50.60	1.8038	3.8	(1,2,3)
50.64	1.8026	7.6	(4,2,0)
50.64	1.8026	7.6	(2,4,0)
53.41	1.7156	4.8	(2,0,-2)
53.41	1.7156	4.8	(2,4,2)
53.45	1.7142	4.8	(4,4,0)
57.75	1.5964	6.8	(3,0,-1)
57.75	1.5964	13.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.68957

eV/atom

Energy/atom

-16.19455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1946

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

0.7250

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

2.4296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3479

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250638

Reference Citation

The crystal structure and related material properties of YbPr3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3250638, 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_YbPr3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12455552
_cell_length_b   7.91973476
_cell_length_c   5.89048609
_cell_angle_alpha   70.32614751
_cell_angle_beta   66.61895893
_cell_angle_gamma   43.05491406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr3(BeSi3)2
_chemical_formula_sum   'Yb1 Pr3 Be2 Si6'
_cell_volume   236.84839688
_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
  Yb  Yb0  1  0.75000100  0.74999900  0.75000000  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.25000100  1.0
  Pr  Pr2  1  0.24545353  0.75454647  0.24545453  1.0
  Pr  Pr3  1  0.75454647  0.24545453  0.75454747  1.0
  Be  Be4  1  0.66646827  0.66646927  0.33353173  1.0
  Be  Be5  1  0.33353073  0.33353173  0.66646927  1.0
  Si  Si6  1  0.82298833  0.34959912  0.17016170  1.0
  Si  Si7  1  0.82778468  0.82778468  0.17221632  1.0
  Si  Si8  1  0.65725185  0.17016170  0.34959912  1.0
  Si  Si9  1  0.34959912  0.82298833  0.65725285  1.0
  Si  Si10  1  0.17221532  0.17221632  0.82778568  1.0
  Si  Si11  1  0.17016070  0.65725285  0.82298833  1.0

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