CaSm3(BeSi3)2

高熵材料 HEA

MP-ID: mp-3250645 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

CaSm3(BeSi3)2

MP-ID

mp-3250645

Elements

Sites

Density

4.9358

g/cm³

Volume

228.00

Å³

Cell a

8.0289

Cell b

7.8723

Cell c

5.7921

α Angle

70.09

β Angle

67.20

γ Angle

42.71

Space Group

Fmm2

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
12.99	6.8149	5.5	(1,1,0)
16.67	5.3182	18.7	(1,0,0)
20.93	4.2449	21.1	(1,0,1)
22.56	3.9407	4.6	(0,1,1)
24.71	3.6031	4.9	(0,1,-1)
24.93	3.5710	8.3	(1,1,-1)
26.12	3.4114	44.8	(1,0,-1)
26.15	3.4075	22.3	(2,2,0)
33.71	2.6591	100.0	(2,0,0)
33.73	2.6573	49.9	(1,2,-1)
34.31	2.6140	1.6	(2,0,1)
34.31	2.6140	1.6	(1,-1,1)
36.40	2.4682	3.2	(0,2,1)
36.45	2.4652	2.4	(3,2,0)
39.21	2.2977	2.9	(0,2,-1)
39.68	2.2717	1.1	(3,3,0)
40.96	2.2032	3.5	(1,1,-2)
41.09	2.1968	1.2	(2,0,-1)
41.09	2.1968	1.2	(1,3,1)
42.60	2.1224	17.3	(2,0,2)
46.07	1.9703	13.6	(0,2,2)
46.12	1.9681	13.6	(3,2,-1)
46.12	1.9681	13.6	(3,4,1)
47.70	1.9064	1.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.67356

eV/atom

Energy/atom

-13.80319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8032

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

0.7214

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

1.1773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3482

smaller = more stable mixing

VEC

4.000

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)

aaahcyqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250645

Reference Citation

The crystal structure and related material properties of CaSm3(BeSi3)2 were obtained from the Materials Project database (MP-ID: mp-3250645, 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_CaSm3(BeSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02885143
_cell_length_b   7.87224986
_cell_length_c   5.79206484
_cell_angle_alpha   70.08824854
_cell_angle_beta   67.20242156
_cell_angle_gamma   42.70934212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm3(BeSi3)2
_chemical_formula_sum   'Ca1 Sm3 Be2 Si6'
_cell_volume   227.99697180
_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  0.24586735  0.75413265  0.24586735  1.0
  Sm  Sm1  1  0.75014485  0.74985515  0.75014485  1.0
  Sm  Sm2  1  0.75419773  0.24580227  0.75419773  1.0
  Sm  Sm3  1  0.25014485  0.24985515  0.25014485  1.0
  Be  Be4  1  0.66620661  0.66655294  0.33344706  1.0
  Be  Be5  1  0.33344706  0.33379339  0.66620661  1.0
  Si  Si6  1  0.82469380  0.34711904  0.17347083  1.0
  Si  Si7  1  0.65288096  0.17530620  0.34528367  1.0
  Si  Si8  1  0.17347083  0.65471633  0.82469380  1.0
  Si  Si9  1  0.34528367  0.82652917  0.65288096  1.0
  Si  Si10  1  0.17368543  0.17002513  0.82997487  1.0
  Si  Si11  1  0.82997487  0.82631457  0.17368543  1.0

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