YTmCu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-982007 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YTmCu2

MP-ID

mp-982007

Elements

Sites

Density

7.9217

g/cm³

Volume

80.69

Å³

Cell a

4.8504

Cell b

4.8504

Cell c

4.8504

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
22.45	3.9603	8.6	(1,1,1)
25.98	3.4297	11.5	(1,1,0)
37.07	2.4252	100.0	(2,1,1)
43.77	2.0682	4.9	(2,2,1)
45.82	1.9802	3.4	(2,2,2)
53.43	1.7149	17.0	(2,2,0)
58.67	1.5737	2.1	(3,1,1)
60.35	1.5338	4.8	(3,2,1)
66.81	1.4002	33.9	(3,3,2)
71.46	1.3201	1.6	(3,3,3)
78.95	1.2126	10.4	(4,2,2)
83.35	1.1595	1.7	(4,3,2)
84.80	1.1433	2.5	(4,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.25605

eV/atom

Energy/atom

-19.53811

eV/atom

Energy above Hull

0.0173

eV/atom

Uncorrected Energy

-5.0439

eV/atom

Volume/atom

20.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.2442

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3327

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxcs aaadtlqd aaadykib aaaetixj aaafczhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982007

Reference Citation

The crystal structure and related material properties of YTmCu2 were obtained from the Materials Project database (MP-ID: mp-982007, 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_YTmCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85038624
_cell_length_b   4.85038624
_cell_length_c   4.85038624
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTmCu2
_chemical_formula_sum   'Y1 Tm1 Cu2'
_cell_volume   80.68893273
_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  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link