La4TmRu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295689 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La4TmRu2

MP-ID

mp-3295689

Elements

Sites

Density

7.6298

g/cm³

Volume

403.37

Å³

Cell a

6.7595

Cell b

7.1181

Cell c

9.0555

α Angle

93.44

β Angle

111.91

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
10.55	8.3836	14.4	(0,0,1)
14.13	6.2692	11.7	(1,0,-1)
19.11	4.6449	25.2	(1,-1,-1)
24.70	3.6042	2.5	(1,-1,-2)
25.07	3.5516	5.2	(0,2,0)
26.37	3.3798	2.3	(2,0,-1)
26.62	3.3490	3.5	(0,2,-1)
27.91	3.1967	10.3	(0,2,1)
28.59	3.1227	15.0	(1,-2,0)
28.59	3.1227	15.0	(1,2,-1)
29.20	3.0586	5.1	(1,-2,-1)
29.20	3.0586	5.1	(1,2,0)
29.26	3.0519	74.5	(2,1,-1)
29.74	3.0041	100.0	(1,0,-3)
30.90	2.8938	15.8	(2,-1,0)
30.90	2.8938	15.8	(2,1,-2)
31.47	2.8425	29.4	(2,-1,-2)
31.66	2.8262	28.3	(1,1,-3)
31.85	2.8099	27.4	(1,-2,1)
31.96	2.8006	20.9	(0,2,-2)
32.03	2.7945	9.4	(0,0,3)
33.04	2.7110	24.7	(1,-1,-3)
33.04	2.7110	24.7	(1,1,2)
33.49	2.6755	42.5	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.32773

eV/atom

Energy/atom

-29.60619

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6062

eV/atom

Volume/atom

28.81

Å³

c/a Ratio

1.3397

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0598

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.7451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4860

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.982

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295689

Reference Citation

The crystal structure and related material properties of La4TmRu2 were obtained from the Materials Project database (MP-ID: mp-3295689, 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_La4TmRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75952351
_cell_length_b   7.11804636
_cell_length_c   9.05552577
_cell_angle_alpha   93.44372275
_cell_angle_beta   111.91474226
_cell_angle_gamma   90.00000301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TmRu2
_chemical_formula_sum   'La8 Tm2 Ru4'
_cell_volume   403.37106463
_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  0.78991897  0.10103555  0.81811153  1.0
  La  La1  1  0.97180843  0.39896445  0.18188847  1.0
  La  La2  1  0.21008103  0.89896445  0.18188847  1.0
  La  La3  1  0.02819157  0.60103555  0.81811153  1.0
  La  La4  1  0.21253461  0.18083709  0.57798173  1.0
  La  La5  1  0.63455388  0.31916291  0.42201827  1.0
  La  La6  1  0.78746539  0.81916291  0.42201827  1.0
  La  La7  1  0.36544612  0.68083709  0.57798173  1.0
  Tm  Tm8  1  0.43472823  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.56527177  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.61172941  0.42571647  0.78676104  1.0
  Ru  Ru11  1  0.82496737  0.07428353  0.21323896  1.0
  Ru  Ru12  1  0.38827059  0.57428353  0.21323896  1.0
  Ru  Ru13  1  0.17503263  0.92571647  0.78676104  1.0

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