La4Dy5TmRu4

高熵材料 HEA

MP-ID: mp-3293870 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

La4Dy5TmRu4

MP-ID

mp-3293870

Elements

Sites

Density

8.4944

g/cm³

Volume

379.51

Å³

Cell a

6.5715

Cell b

7.1369

Cell c

8.7831

α Angle

96.09

β Angle

111.97

γ Angle

90.00

Space Group

Point Group

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
14.55	6.0887	12.8	(1,0,0)
19.62	4.5239	21.9	(1,1,0)
25.12	3.5450	9.3	(0,2,0)
25.73	3.4628	6.8	(1,1,1)
26.27	3.3929	1.6	(0,2,-1)
27.14	3.2858	1.6	(2,0,-1)
28.59	3.1226	34.7	(1,2,-1)
28.62	3.1185	12.4	(0,2,1)
29.34	3.0444	2.9	(2,0,0)
29.70	3.0078	8.8	(1,2,0)
29.97	2.9812	86.1	(2,1,-1)
30.79	2.9036	100.0	(1,0,2)
31.48	2.8421	12.3	(2,-1,0)
31.48	2.8421	12.3	(2,1,-2)
31.60	2.8318	24.7	(0,2,-2)
31.65	2.8270	36.9	(1,-2,1)
32.09	2.7893	36.8	(1,-1,2)
32.50	2.7547	39.6	(2,1,0)
33.22	2.6973	8.2	(0,0,3)
34.56	2.5952	49.3	(1,1,2)
34.63	2.5901	36.4	(1,2,1)
35.19	2.5506	17.0	(2,0,1)
35.19	2.5506	17.0	(2,0,-3)
35.53	2.5268	33.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.36451

eV/atom

Energy/atom

-30.05789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0579

eV/atom

Volume/atom

27.11

Å³

c/a Ratio

1.3365

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1379

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

J/mol·K

Ω Parameter

2.1357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4660

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.991

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293870

Reference Citation

The crystal structure and related material properties of La4Dy5TmRu4 were obtained from the Materials Project database (MP-ID: mp-3293870, 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_La4Dy5TmRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57153083
_cell_length_b   7.13687928
_cell_length_c   8.78307149
_cell_angle_alpha   96.09326567
_cell_angle_beta   111.96882391
_cell_angle_gamma   89.99999814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Dy5TmRu4
_chemical_formula_sum   'La4 Dy5 Tm1 Ru4'
_cell_volume   379.50630936
_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
  La  La0  1  0.77778336  0.09710829  0.80487841  1.0
  La  La1  1  0.97290595  0.40289171  0.19512159  1.0
  La  La2  1  0.22079908  0.90196878  0.19496719  1.0
  La  La3  1  0.02583190  0.59803122  0.80503281  1.0
  Dy  Dy4  1  0.20563649  0.18519937  0.56983238  1.0
  Dy  Dy5  1  0.63580412  0.31480063  0.43016762  1.0
  Dy  Dy6  1  0.79404811  0.81430206  0.42881856  1.0
  Dy  Dy7  1  0.36522955  0.68569794  0.57118144  1.0
  Dy  Dy8  1  0.42537515  0.25000000  1.00000000  1.0
  Tm  Tm9  1  0.57337054  0.75000000  0.00000000  1.0
  Ru  Ru10  1  0.60621026  0.41867556  0.77658176  1.0
  Ru  Ru11  1  0.82962750  0.08132444  0.22341824  1.0
  Ru  Ru12  1  0.39564674  0.58304899  0.22391549  1.0
  Ru  Ru13  1  0.17173225  0.91695101  0.77608451  1.0

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