CaGaSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101813 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CaGaSn

MP-ID

mp-1101813

Elements

Sites

Density

4.9233

g/cm³

Volume

308.29

Å³

Cell a

4.4716

Cell b

4.4716

Cell c

17.8034

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
9.94	8.9017	7.3	(0,0,0,2)
19.95	4.4509	39.7	(0,0,0,4)
22.97	3.8725	20.4	(1,0,-1,0)
23.51	3.7840	2.5	(1,0,-1,1)
25.08	3.5510	1.3	(1,0,-1,2)
27.50	3.2431	69.1	(1,0,-1,3)
30.60	2.9215	100.0	(1,0,-1,4)
40.34	2.2358	92.5	(2,-1,-1,0)
40.54	2.2254	6.7	(0,0,0,8)
41.65	2.1685	1.3	(2,-1,-1,2)
42.52	2.1259	68.2	(1,0,-1,7)
45.40	1.9979	10.3	(1,1,-2,4)
45.40	1.9979	20.5	(2,-1,-1,4)
46.93	1.9363	2.3	(2,0,-2,0)
46.93	1.9363	1.2	(2,-2,0,0)
49.52	1.8408	9.5	(2,0,-2,3)
49.52	1.8408	4.8	(2,-2,0,3)
51.16	1.7856	1.1	(2,-1,-1,6)
51.47	1.7755	15.0	(2,0,-2,4)
51.47	1.7755	7.5	(2,-2,0,4)
58.52	1.5773	13.6	(2,-1,-1,8)
60.05	1.5406	24.7	(2,0,-2,7)
62.16	1.4933	24.0	(1,0,-1,11)
63.57	1.4637	2.0	(3,-1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.49976

eV/atom

Energy/atom

-3.51418

eV/atom

Energy above Hull

0.0034

eV/atom

Uncorrected Energy

-15.0010

eV/atom

Volume/atom

25.69

Å³

c/a Ratio

3.9814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2145

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4217

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.290

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbeb aaadrcuv aaaelrel aaaetyxs aaafxgdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101813

Reference Citation

The crystal structure and related material properties of CaGaSn were obtained from the Materials Project database (MP-ID: mp-1101813, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaGaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47159519
_cell_length_b   4.47159519
_cell_length_c   17.80338059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaSn
_chemical_formula_sum   'Ca4 Ga4 Sn4'
_cell_volume   308.28904860
_cell_formula_units_Z   4
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  -0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ca  Ca2  1  -0.00000000  0.00000000  0.25000000  1.0
  Ca  Ca3  1  -0.00000000  -0.00000000  0.75000000  1.0
  Ga  Ga4  1  0.33333300  0.66666700  0.33337815  1.0
  Ga  Ga5  1  0.66666700  0.33333300  0.66662185  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.83337815  1.0
  Ga  Ga7  1  0.33333300  0.66666700  0.16662185  1.0
  Sn  Sn8  1  0.33333300  0.66666700  0.88528163  1.0
  Sn  Sn9  1  0.66666700  0.33333300  0.11471837  1.0
  Sn  Sn10  1  0.66666700  0.33333300  0.38528163  1.0
  Sn  Sn11  1  0.33333300  0.66666700  0.61471837  1.0

Get direct link