La2Tm3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295382 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La2Tm3Ru2

MP-ID

mp-3295382

Elements

Sites

Density

8.8246

g/cm³

Volume

371.36

Å³

Cell a

6.5211

Cell b

7.1201

Cell c

8.6918

α Angle

96.43

β Angle

112.03

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
14.67	6.0386	7.9	(1,0,-1)
14.67	6.0386	7.9	(1,0,0)
19.77	4.4911	20.2	(1,-1,-1)
25.20	3.5340	10.2	(0,2,0)
26.00	3.4276	7.5	(1,-1,-2)
26.31	3.3873	1.6	(0,2,-1)
27.35	3.2606	1.5	(2,0,-1)
28.68	3.1125	36.9	(1,-2,0)
28.83	3.0972	13.0	(0,2,1)
29.59	3.0193	2.7	(2,0,-2)
29.87	2.9912	8.5	(1,-2,-1)
30.19	2.9607	90.3	(2,1,-1)
31.14	2.8722	100.0	(1,0,-3)
31.69	2.8235	23.7	(2,-1,0)
31.70	2.8227	25.1	(0,2,-2)
31.76	2.8179	38.1	(1,-2,1)
32.35	2.7676	39.4	(1,1,-3)
32.78	2.7319	44.3	(2,-1,-2)
33.62	2.6660	7.0	(0,0,3)
34.93	2.5685	18.0	(1,-2,-2)
34.93	2.5685	18.0	(1,2,1)
34.97	2.5656	49.0	(1,-1,-3)
35.52	2.5271	16.8	(2,0,-3)
35.52	2.5271	16.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.38277

eV/atom

Energy/atom

-31.19731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1973

eV/atom

Volume/atom

26.53

Å³

c/a Ratio

1.3329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4155

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001120

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

1.8607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4605

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.991

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295382

Reference Citation

The crystal structure and related material properties of La2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295382, 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_La2Tm3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52109563
_cell_length_b   7.12006581
_cell_length_c   8.69181427
_cell_angle_alpha   96.42809765
_cell_angle_beta   112.03226127
_cell_angle_gamma   90.00000209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Tm3Ru2
_chemical_formula_sum   'La4 Tm6 Ru4'
_cell_volume   371.35661343
_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
  La  La0  1  0.77534856  0.09627263  0.80179053  1.0
  La  La1  1  0.97355903  0.40372737  0.19820947  1.0
  La  La2  1  0.22465144  0.90372737  0.19820947  1.0
  La  La3  1  0.02644097  0.59627263  0.80179053  1.0
  Tm  Tm4  1  0.20314275  0.18542116  0.57030249  1.0
  Tm  Tm5  1  0.63284026  0.31457884  0.42969751  1.0
  Tm  Tm6  1  0.79685725  0.81457884  0.42969751  1.0
  Tm  Tm7  1  0.36715974  0.68542116  0.57030249  1.0
  Tm  Tm8  1  0.42479071  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57520929  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.60147088  0.41804855  0.77431530  1.0
  Ru  Ru11  1  0.82715458  0.08195145  0.22568470  1.0
  Ru  Ru12  1  0.39852912  0.58195145  0.22568470  1.0
  Ru  Ru13  1  0.17284542  0.91804855  0.77431530  1.0

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