CaYb3(BeSi3)2

高熵材料 HEA

MP-ID: mp-3250240 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CaYb3(BeSi3)2

MP-ID

mp-3250240

Elements

Sites

Density

5.4045

g/cm³

Volume

229.13

Å³

Cell a

8.0391

Cell b

7.8402

Cell c

5.8218

α Angle

70.32

β Angle

66.68

γ Angle

42.99

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
13.04	6.7898	15.2	(1,1,0)
16.63	5.3311	30.0	(1,0,0)
20.64	4.3042	34.0	(1,0,1)
22.68	3.9202	1.4	(0,1,1)
24.49	3.6353	4.2	(0,1,-1)
24.96	3.5676	2.9	(1,1,-1)
24.96	3.5676	8.6	(2,1,0)
26.25	3.3950	64.0	(1,0,-1)
26.25	3.3949	31.9	(2,2,0)
30.85	2.8983	5.9	(1,1,2)
33.62	2.6656	33.3	(0,0,2)
33.62	2.6656	100.0	(2,2,2)
33.62	2.6655	66.8	(1,2,-1)
33.92	2.6431	2.6	(1,0,2)
33.92	2.6431	2.6	(2,0,1)
34.96	2.5663	1.9	(2,1,-1)
34.96	2.5663	1.9	(2,3,1)
36.54	2.4594	3.8	(0,1,2)
36.54	2.4594	1.3	(0,2,1)
36.54	2.4593	5.0	(2,2,-1)
38.90	2.3154	1.4	(0,1,-2)
38.90	2.3154	4.2	(3,2,2)
40.94	2.2043	1.2	(1,1,-2)
41.24	2.1889	2.4	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.54881

eV/atom

Energy/atom

-15.37755

eV/atom

Energy above Hull

0.0134

eV/atom

Uncorrected Energy

-15.3776

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

0.7242

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

1.1297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.620%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3698

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.976

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcybg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250240

Reference Citation

The crystal structure and related material properties of CaYb3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3250240, 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_CaYb3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03907054
_cell_length_b   7.84020220
_cell_length_c   5.82183845
_cell_angle_alpha   70.32473227
_cell_angle_beta   66.68207446
_cell_angle_gamma   42.99320171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb3(BeSi3)2
_chemical_formula_sum   'Ca1 Yb3 Be2 Si6'
_cell_volume   229.12968645
_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
  Ca  Ca0  1  0.25000000  0.25000000  0.25000100  1.0
  Yb  Yb1  1  0.24279910  0.75720090  0.24280010  1.0
  Yb  Yb2  1  0.75720090  0.24280010  0.75720190  1.0
  Yb  Yb3  1  0.75000100  0.74999900  0.75000000  1.0
  Be  Be4  1  0.66660920  0.66661020  0.33339080  1.0
  Be  Be5  1  0.33338980  0.33339080  0.66661020  1.0
  Si  Si6  1  0.82358472  0.34810003  0.17244446  1.0
  Si  Si7  1  0.82861007  0.82861007  0.17139093  1.0
  Si  Si8  1  0.65587180  0.17244446  0.34810003  1.0
  Si  Si9  1  0.34810003  0.82358472  0.65587280  1.0
  Si  Si10  1  0.17138993  0.17139093  0.82861107  1.0
  Si  Si11  1  0.17244346  0.65587280  0.82358472  1.0

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