La2Nd2TmRu2

高熵材料 HEA

MP-ID: mp-3295453 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

La2Nd2TmRu2

MP-ID

mp-3295453

Elements

Sites

Density

7.8811

g/cm³

Volume

395.01

Å³

Cell a

6.6790

Cell b

7.1108

Cell c

9.0005

α Angle

95.26

β Angle

111.78

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
10.64	8.3172	7.4	(0,0,1)
14.29	6.1980	11.0	(1,0,-1)
19.38	4.5797	23.4	(1,-1,-1)
25.17	3.5380	7.7	(0,2,0)
25.18	3.5368	1.7	(1,-1,-2)
25.18	3.5368	1.7	(1,1,1)
26.38	3.3780	2.1	(0,2,-1)
26.69	3.3395	2.4	(2,0,-1)
28.37	3.1458	10.0	(0,2,1)
28.59	3.1225	31.3	(1,2,-1)
28.81	3.0990	2.1	(2,0,-2)
29.53	3.0252	10.3	(1,-2,-1)
29.58	3.0201	74.0	(2,1,-1)
30.01	2.9779	100.0	(1,0,-3)
31.08	2.8779	26.0	(2,1,-2)
31.54	2.8364	20.6	(0,2,-2)
31.55	2.8358	33.1	(1,1,-3)
31.60	2.8310	30.0	(1,2,-2)
31.95	2.8011	29.3	(2,-1,-2)
32.29	2.7724	9.8	(0,0,3)
33.67	2.6620	22.9	(1,-1,-3)
33.67	2.6620	22.9	(1,1,2)
34.13	2.6271	36.8	(1,-2,-2)
34.44	2.6039	32.3	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.31914

eV/atom

Energy/atom

-29.50424

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.5042

eV/atom

Volume/atom

28.21

Å³

c/a Ratio

1.3476

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.8444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4784

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295453

Reference Citation

The crystal structure and related material properties of La2Nd2TmRu2 were obtained from the Materials Project database (MP-ID: mp-3295453, 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

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Raw CIF Data

# generated using pymatgen
data_La2Nd2TmRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67897700
_cell_length_b   7.11077886
_cell_length_c   9.00048019
_cell_angle_alpha   95.25774542
_cell_angle_beta   111.77943461
_cell_angle_gamma   90.00000030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Nd2TmRu2
_chemical_formula_sum   'La4 Nd4 Tm2 Ru4'
_cell_volume   395.00764828
_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  0.78661643  0.09994632  0.81340073  1.0
  La  La1  1  0.97321569  0.40005368  0.18659927  1.0
  La  La2  1  0.21338357  0.90005368  0.18659927  1.0
  La  La3  1  0.02678431  0.59994632  0.81340073  1.0
  Nd  Nd4  1  0.21169659  0.18482442  0.57452775  1.0
  Nd  Nd5  1  0.63716784  0.31517558  0.42547225  1.0
  Nd  Nd6  1  0.78830341  0.81517558  0.42547225  1.0
  Nd  Nd7  1  0.36283216  0.68482442  0.57452775  1.0
  Tm  Tm8  1  0.43412525  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.56587475  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.61483478  0.41813370  0.78682645  1.0
  Ru  Ru11  1  0.82800533  0.08186630  0.21317355  1.0
  Ru  Ru12  1  0.38516522  0.58186630  0.21317355  1.0
  Ru  Ru13  1  0.17199467  0.91813370  0.78682645  1.0

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