YMg14Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028130 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YMg14Cu

MP-ID

mp-1028130

Elements

Sites

Density

2.2555

g/cm³

Volume

362.75

Å³

Cell a

6.4778

Cell b

6.2308

Cell c

10.2507

α Angle

90.00

β Angle

90.00

γ Angle

118.75

Space Group

Amm2

Point Group

mm2

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
8.63	10.2507	52.7	(0,0,1)
15.60	5.6795	14.2	(1,0,0)
16.23	5.4629	1.8	(1,-1,0)
17.30	5.1254	11.5	(0,0,2)
17.85	4.9679	18.7	(1,0,1)
18.40	4.8210	1.5	(1,-1,1)
23.38	3.8050	9.2	(1,0,2)
23.81	3.7378	1.5	(1,-1,2)
26.08	3.4169	3.0	(0,0,3)
27.57	3.2357	1.1	(2,-1,0)
28.65	3.1154	3.3	(1,-2,0)
28.94	3.0856	3.7	(2,-1,1)
29.98	2.9808	6.4	(1,-2,1)
30.53	2.9279	5.9	(1,0,3)
30.87	2.8969	3.8	(1,-1,3)
31.50	2.8397	9.9	(2,0,0)
32.72	2.7367	2.8	(2,0,1)
32.73	2.7361	3.5	(2,-1,2)
32.79	2.7314	16.7	(2,-2,0)
32.79	2.7314	16.7	(0,2,0)
33.67	2.6622	4.5	(1,-2,2)
33.97	2.6393	7.4	(2,-2,1)
35.01	2.5627	41.4	(0,0,4)
36.16	2.4840	60.7	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.03719

eV/atom

Energy/atom

-2.05249

eV/atom

Energy above Hull

0.0777

eV/atom

Uncorrected Energy

-2.0525

eV/atom

Volume/atom

22.67

Å³

c/a Ratio

1.5824

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

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.6420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1459

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028130

Reference Citation

The crystal structure and related material properties of YMg14Cu were obtained from the Materials Project database (MP-ID: mp-1028130, 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_YMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47779629
_cell_length_b   6.23076834
_cell_length_c   10.25069512
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.74634242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg14Cu
_chemical_formula_sum   'Y1 Mg14 Cu1'
_cell_volume   362.74520209
_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
  Y  Y0  1  0.13196636  0.31598268  0.12500000  1.0
  Mg  Mg1  1  0.16903387  0.33451643  0.62500000  1.0
  Mg  Mg2  1  0.16219342  0.83109621  0.62500000  1.0
  Mg  Mg3  1  0.62839401  0.30280052  0.12500000  1.0
  Mg  Mg4  1  0.66546764  0.33715945  0.62500000  1.0
  Mg  Mg5  1  0.62839401  0.82559250  0.12500000  1.0
  Mg  Mg6  1  0.66546764  0.82830719  0.62500000  1.0
  Mg  Mg7  1  0.33912756  0.16868899  0.37504903  1.0
  Mg  Mg8  1  0.33912756  0.16868899  0.87495097  1.0
  Mg  Mg9  1  0.33912756  0.67043956  0.37504903  1.0
  Mg  Mg10  1  0.33912756  0.67043956  0.87495097  1.0
  Mg  Mg11  1  0.83278097  0.16639099  0.38431996  1.0
  Mg  Mg12  1  0.83278097  0.16639099  0.86568004  1.0
  Mg  Mg13  1  0.86086120  0.68043110  0.34857025  1.0
  Mg  Mg14  1  0.86086120  0.68043110  0.90142975  1.0
  Cu  Cu15  1  0.20528847  0.85264373  0.12500000  1.0

Get direct link