CaYb6USb6

高熵材料 HEA

MP-ID: mp-3293882 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaYb6USb6

MP-ID

mp-3293882

Elements

Sites

Density

8.2517

g/cm³

Volume

411.91

Å³

Cell a

8.1415

Cell b

8.0697

Cell c

8.1332

α Angle

70.68

β Angle

70.36

γ Angle

109.35

Space Group

Point Group

Crystal System

Triclinic

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
13.31	6.6508	14.5	(1,0,1)
13.31	6.6504	5.3	(1,0,0)
13.32	6.6450	18.0	(0,0,1)
13.39	6.6129	11.6	(1,-1,0)
13.40	6.6082	12.9	(0,1,1)
13.41	6.6048	5.8	(0,1,0)
18.93	4.6884	3.4	(1,-1,-1)
18.94	4.6867	8.4	(1,1,1)
18.94	4.6863	3.4	(1,-1,1)
23.16	3.8408	9.5	(2,0,1)
23.18	3.8377	6.6	(1,0,2)
23.18	3.8375	15.6	(1,0,-1)
23.20	3.8339	6.6	(2,-1,0)
23.20	3.8334	4.9	(2,-1,1)
23.22	3.8307	7.6	(1,1,2)
23.22	3.8300	1.3	(0,1,2)
23.23	3.8292	2.9	(1,1,0)
23.35	3.8090	3.3	(1,-2,-1)
23.36	3.8077	13.5	(1,-2,0)
23.37	3.8069	1.2	(0,2,1)
26.81	3.3254	13.5	(2,0,2)
26.81	3.3252	12.3	(2,0,0)
26.83	3.3225	3.2	(0,0,2)
26.97	3.3065	9.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.85763

eV/atom

Energy/atom

-33.74295

eV/atom

Energy above Hull

0.2611

eV/atom

Uncorrected Energy

-33.7430

eV/atom

Volume/atom

29.42

Å³

c/a Ratio

0.9990

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3517

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

1.5720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4655

smaller = more stable mixing

VEC

8.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293882

Reference Citation

The crystal structure and related material properties of CaYb6USb6 were obtained from the Materials Project database (MP-ID: mp-3293882, 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_CaYb6USb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14146253
_cell_length_b   8.06966617
_cell_length_c   8.13318453
_cell_angle_alpha   70.68494546
_cell_angle_beta   70.36464654
_cell_angle_gamma   109.34929275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb6USb6
_chemical_formula_sum   'Ca1 Yb6 U1 Sb6'
_cell_volume   411.91059826
_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  0.85070642  0.00136962  0.99946409  1.0
  Yb  Yb1  1  0.00030960  0.35243148  0.49920295  1.0
  Yb  Yb2  1  0.49900696  0.50018493  0.15030949  1.0
  Yb  Yb3  1  0.64968201  0.15126287  0.35109427  1.0
  Yb  Yb4  1  0.36276286  0.00496465  0.99148257  1.0
  Yb  Yb5  1  0.49131885  0.49642399  0.64579511  1.0
  Yb  Yb6  1  0.14589041  0.64244270  0.86266502  1.0
  U  U7  1  0.99974476  0.84847889  0.50000135  1.0
  Sb  Sb8  1  0.62984655  0.87226054  0.74512493  1.0
  Sb  Sb9  1  0.87565454  0.62851598  0.25641603  1.0
  Sb  Sb10  1  0.24699269  0.11896990  0.62259025  1.0
  Sb  Sb11  1  0.75564437  0.38625076  0.86838714  1.0
  Sb  Sb12  1  0.36761522  0.75348742  0.37651590  1.0
  Sb  Sb13  1  0.12482276  0.24295826  0.13095088  1.0

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