Tm2LuBC3

高熵材料 HEA

MP-ID: mp-3293824 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tm2LuBC3

MP-ID

mp-3293824

Elements

Sites

Density

9.4252

g/cm³

Volume

197.21

Å³

Cell a

3.5482

Cell b

3.5482

Cell c

15.6644

α Angle

90.00

β Angle

90.00

γ Angle

90.41

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.30	7.8322	24.5	(0,0,2)
22.71	3.9161	10.9	(0,0,4)
25.10	3.5482	11.4	(0,1,0)
25.10	3.5482	11.4	(1,0,0)
27.60	3.2320	89.2	(1,0,2)
30.46	2.9347	43.5	(0,1,3)
30.46	2.9347	43.5	(1,0,3)
34.10	2.6294	100.0	(0,1,4)
34.10	2.6294	100.0	(1,0,4)
34.35	2.6107	61.8	(0,0,6)
35.66	2.5179	22.7	(1,-1,0)
35.92	2.5001	86.1	(1,1,0)
36.13	2.4860	67.4	(1,-1,1)
37.77	2.3817	3.0	(1,1,2)
38.33	2.3484	11.0	(1,0,5)
39.74	2.2680	6.2	(1,-1,3)
42.69	2.1179	1.6	(1,-1,4)
42.92	2.1073	4.3	(1,1,4)
43.01	2.1028	1.3	(0,1,6)
43.01	2.1028	1.3	(1,0,6)
46.26	1.9626	5.1	(1,-1,5)
46.37	1.9581	16.9	(0,0,8)
48.07	1.8928	2.5	(1,0,7)
50.35	1.8123	9.9	(1,-1,6)

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Energy Properties

Formation Energy/atom

-0.67680

eV/atom

Energy/atom

-21.46394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4639

eV/atom

Volume/atom

14.09

Å³

c/a Ratio

4.4147

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.571

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

3.3592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6006

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293824

Reference Citation

The crystal structure and related material properties of Tm2LuBC3 were obtained from the Materials Project database (MP-ID: mp-3293824, 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_Tm2LuBC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54823949
_cell_length_b   3.54824043
_cell_length_c   15.66439891
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.40666579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2LuBC3
_chemical_formula_sum   'Tm4 Lu2 B2 C6'
_cell_volume   197.20992142
_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
  Tm  Tm0  1  0.58049915  0.41950085  0.39620913  1.0
  Tm  Tm1  1  0.41950085  0.58049915  0.89620913  1.0
  Tm  Tm2  1  0.41950085  0.58049915  0.60379087  1.0
  Tm  Tm3  1  0.58049915  0.41950085  0.10379087  1.0
  Lu  Lu4  1  0.91348781  0.08651219  0.75000000  1.0
  Lu  Lu5  1  0.08651219  0.91348781  0.25000000  1.0
  B  B6  1  0.00000000  0.00000000  0.50000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.09156150  0.90843850  0.41208584  1.0
  C  C9  1  0.90843850  0.09156150  0.91208584  1.0
  C  C10  1  0.90843850  0.09156150  0.58791416  1.0
  C  C11  1  0.09156150  0.90843850  0.08791416  1.0
  C  C12  1  0.59622531  0.40377469  0.25000000  1.0
  C  C13  1  0.40377469  0.59622531  0.75000000  1.0

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