Dy2Tm3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295692 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Dy2Tm3Ru2

MP-ID

mp-3295692

Elements

Sites

Density

9.8986

g/cm³

Volume

346.90

Å³

Cell a

6.2551

Cell b

7.2054

Cell c

8.3700

α Angle

96.98

β Angle

111.94

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
15.29	5.7949	5.2	(1,0,-1)
20.20	4.3956	18.0	(1,-1,-1)
24.93	3.5717	5.1	(0,2,0)
26.09	3.4151	1.8	(0,2,-1)
26.79	3.3282	10.5	(1,-1,-2)
28.54	3.1275	3.9	(2,0,-1)
28.71	3.1098	49.9	(1,2,-1)
28.90	3.0891	22.3	(0,2,1)
30.03	2.9757	15.9	(1,-2,-1)
30.86	2.8975	3.2	(2,0,-2)
31.22	2.8650	100.0	(2,1,-1)
31.87	2.8076	43.5	(0,2,-2)
31.97	2.7990	55.3	(1,2,-2)
32.41	2.7623	60.0	(1,0,-3)
32.41	2.7623	60.0	(1,0,2)
32.78	2.7323	39.0	(2,1,-2)
33.38	2.6846	17.9	(1,1,-3)
33.38	2.6846	17.9	(1,-1,2)
33.96	2.6401	54.1	(2,-1,-2)
34.97	2.5656	14.1	(0,0,3)
35.48	2.5301	49.8	(1,-2,-2)
36.22	2.4802	54.8	(1,-1,-3)
36.49	2.4621	42.2	(0,2,2)
37.04	2.4271	30.0	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.41629

eV/atom

Energy/atom

-31.86998

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8700

eV/atom

Volume/atom

24.78

Å³

c/a Ratio

1.3381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4348

smaller = more stable mixing

VEC

10.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295692

Reference Citation

The crystal structure and related material properties of Dy2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295692, 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_Dy2Tm3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25506809
_cell_length_b   7.20534621
_cell_length_c   8.36999202
_cell_angle_alpha   96.97613205
_cell_angle_beta   111.94154837
_cell_angle_gamma   89.99999897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Tm3Ru2
_chemical_formula_sum   'Dy4 Tm6 Ru4'
_cell_volume   346.89750676
_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
  Dy  Dy0  1  0.79002334  0.08577521  0.81084332  1.0
  Dy  Dy1  1  0.97918003  0.41422479  0.18915668  1.0
  Dy  Dy2  1  0.20997666  0.91422479  0.18915668  1.0
  Dy  Dy3  1  0.02081997  0.58577521  0.81084332  1.0
  Tm  Tm4  1  0.20489624  0.18476556  0.56793341  1.0
  Tm  Tm5  1  0.63696283  0.31523444  0.43206659  1.0
  Tm  Tm6  1  0.79510376  0.81523444  0.43206659  1.0
  Tm  Tm7  1  0.36303717  0.68476556  0.56793341  1.0
  Tm  Tm8  1  0.42063311  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57936689  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.59938144  0.42385470  0.77653716  1.0
  Ru  Ru11  1  0.82284328  0.07614530  0.22346284  1.0
  Ru  Ru12  1  0.40061856  0.57614530  0.22346284  1.0
  Ru  Ru13  1  0.17715672  0.92385470  0.77653716  1.0

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