YbSmGa12Cu

高熵材料 HEA

MP-ID: mp-3293767 · Space group: P4bm (#100)

Materials Project API

Basic Information

Formula

YbSmGa12Cu

MP-ID

mp-3293767

Elements

Sites

Density

7.3381

g/cm³

Volume

553.78

Å³

Cell a

6.0525

Cell b

6.0525

Cell c

15.1170

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4bm

Point Group

4mm

Crystal System

Tetragonal

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
5.85	15.1170	7.9	(0,0,1)
11.71	7.5585	3.6	(0,0,2)
17.60	5.0390	1.0	(0,0,3)
20.75	4.2798	8.7	(1,1,0)
21.58	4.1179	1.6	(1,1,1)
23.89	3.7242	1.4	(1,1,2)
29.52	3.0263	7.2	(2,0,0)
29.55	3.0234	1.6	(0,0,5)
31.58	2.8329	59.3	(1,1,4)
31.85	2.8095	100.0	(2,0,2)
33.64	2.6644	3.4	(2,1,1)
34.57	2.5944	1.9	(2,0,3)
35.22	2.5483	9.9	(2,1,2)
35.63	2.5195	12.5	(0,0,6)
36.38	2.4694	1.3	(1,1,5)
37.73	2.3845	12.7	(2,1,3)
38.09	2.3622	31.3	(2,0,4)
41.01	2.2006	10.3	(2,1,4)
41.60	2.1712	35.1	(1,1,6)
42.23	2.1399	63.3	(2,2,0)
42.25	2.1389	18.1	(2,0,5)
42.67	2.1188	5.7	(2,2,1)
43.98	2.0590	4.2	(2,2,2)
44.95	2.0167	5.3	(2,1,5)

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Energy Properties

Formation Energy/atom

-0.32893

eV/atom

Energy/atom

-14.62375

eV/atom

Energy above Hull

0.0121

eV/atom

Uncorrected Energy

-14.6238

eV/atom

Volume/atom

18.46

Å³

c/a Ratio

2.4976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Ga · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7201

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9871

J/mol·K

Ω Parameter

2.3184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2332

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5195

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293767

Reference Citation

The crystal structure and related material properties of YbSmGa12Cu were obtained from the Materials Project database (MP-ID: mp-3293767, 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_YbSmGa12Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05254363
_cell_length_b   6.05254363
_cell_length_c   15.11697963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSmGa12Cu
_chemical_formula_sum   'Yb2 Sm2 Ga24 Cu2'
_cell_volume   553.78461354
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.24339704  1.0
  Yb  Yb1  1  0.50000000  0.00000000  0.24339704  1.0
  Sm  Sm2  1  0.00000000  0.50000000  0.75857755  1.0
  Sm  Sm3  1  0.50000000  0.00000000  0.75857755  1.0
  Ga  Ga4  1  0.68236425  0.18236425  0.42916869  1.0
  Ga  Ga5  1  0.66381830  0.83618170  0.56986337  1.0
  Ga  Ga6  1  0.16381830  0.66381830  0.56986337  1.0
  Ga  Ga7  1  0.83618170  0.33618170  0.56986337  1.0
  Ga  Ga8  1  0.50000000  0.50000000  0.18167532  1.0
  Ga  Ga9  1  0.50000000  0.50000000  0.81655145  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.81655145  1.0
  Ga  Ga11  1  0.00000000  0.00000000  0.18167532  1.0
  Ga  Ga12  1  0.50000000  0.50000000  0.34215014  1.0
  Ga  Ga13  1  0.50000000  0.50000000  0.65545215  1.0
  Ga  Ga14  1  0.00000000  0.00000000  0.65545215  1.0
  Ga  Ga15  1  0.00000000  0.00000000  0.34215014  1.0
  Ga  Ga16  1  0.25003730  0.75003730  0.91522025  1.0
  Ga  Ga17  1  0.24996270  0.25003730  0.91522025  1.0
  Ga  Ga18  1  0.75003730  0.74996270  0.91522025  1.0
  Ga  Ga19  1  0.25018546  0.24981454  0.08745281  1.0
  Ga  Ga20  1  0.74981454  0.75018546  0.08745281  1.0
  Ga  Ga21  1  0.74996270  0.24996270  0.91522025  1.0
  Ga  Ga22  1  0.75018546  0.25018546  0.08745281  1.0
  Ga  Ga23  1  0.24981454  0.74981454  0.08745281  1.0
  Ga  Ga24  1  0.31763575  0.81763575  0.42916869  1.0
  Ga  Ga25  1  0.18236425  0.31763575  0.42916869  1.0
  Ga  Ga26  1  0.81763575  0.68236425  0.42916869  1.0
  Ga  Ga27  1  0.33618170  0.16381830  0.56986337  1.0
  Cu  Cu28  1  0.50000000  0.00000000  0.99878613  1.0
  Cu  Cu29  1  0.00000000  0.50000000  0.99878613  1.0

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