TmLu7(ReC2)4

High-Entropy Materials HEA

MP-ID: mp-3296095 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TmLu7(ReC2)4

MP-ID

mp-3296095

Elements

Sites

Density

12.0230

g/cm³

Volume

308.63

Å³

Cell a

4.9690

Cell b

6.4514

Cell c

9.6275

α Angle

90.08

β Angle

90.00

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
18.43	4.8138	2.4	(0,0,2)
20.11	4.4156	2.9	(1,0,1)
23.04	3.8608	2.1	(0,1,-2)
23.07	3.8554	2.3	(0,1,2)
27.65	3.2257	6.4	(0,2,0)
29.29	3.0487	5.2	(1,1,-2)
29.32	3.0461	5.2	(1,1,2)
31.11	2.8750	10.9	(0,1,-3)
31.15	2.8716	11.0	(0,1,3)
33.11	2.7056	51.0	(1,2,0)
33.23	2.6958	100.0	(1,0,3)
33.42	2.6815	15.4	(0,2,-2)
33.46	2.6779	15.5	(0,2,2)
34.42	2.6055	52.4	(1,2,-1)
34.44	2.6039	52.0	(1,2,1)
36.09	2.4885	26.4	(1,1,-3)
36.13	2.4863	25.4	(1,1,3)
36.15	2.4845	78.2	(2,0,0)
39.58	2.2767	12.8	(0,2,-3)
39.64	2.2734	12.7	(0,2,3)
39.96	2.2561	4.4	(0,1,-4)
40.00	2.2540	4.6	(0,1,4)
43.09	2.0994	2.2	(0,3,-1)
43.12	2.0981	2.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.62535

eV/atom

Energy/atom

-30.17037

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.1704

eV/atom

Volume/atom

15.43

Å³

c/a Ratio

1.9375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0150

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

1.5084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.358%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5736

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296095

Reference Citation

The crystal structure and related material properties of TmLu7(ReC2)4 were obtained from the Materials Project database (MP-ID: mp-3296095, 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_TmLu7(ReC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96900062
_cell_length_b   6.45142567
_cell_length_c   9.62752379
_cell_angle_alpha   90.08342644
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLu7(ReC2)4
_chemical_formula_sum   'Tm1 Lu7 Re4 C8'
_cell_volume   308.63053301
_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
  Tm  Tm0  1  0.75000000  0.03649537  0.71613939  1.0
  Lu  Lu1  1  0.25000000  0.82490479  0.94139729  1.0
  Lu  Lu2  1  0.25000000  0.32542254  0.55851035  1.0
  Lu  Lu3  1  0.75000000  0.17459611  0.05884507  1.0
  Lu  Lu4  1  0.75000000  0.67513285  0.44118092  1.0
  Lu  Lu5  1  0.25000000  0.46334905  0.21723322  1.0
  Lu  Lu6  1  0.25000000  0.96330446  0.28336643  1.0
  Lu  Lu7  1  0.75000000  0.53639854  0.78303059  1.0
  Re  Re8  1  0.25000000  0.28539647  0.87093389  1.0
  Re  Re9  1  0.25000000  0.78492785  0.62923559  1.0
  Re  Re10  1  0.75000000  0.71446898  0.12950301  1.0
  Re  Re11  1  0.75000000  0.21511019  0.37066708  1.0
  C  C12  1  0.25000000  0.05330180  0.74106121  1.0
  C  C13  1  0.25000000  0.55326334  0.75915717  1.0
  C  C14  1  0.75000000  0.94660357  0.25922446  1.0
  C  C15  1  0.75000000  0.44653070  0.24079292  1.0
  C  C16  1  0.25000000  0.67135967  0.44421041  1.0
  C  C17  1  0.25000000  0.17167335  0.05555973  1.0
  C  C18  1  0.75000000  0.33040308  0.55501992  1.0
  C  C19  1  0.75000000  0.82736029  0.94493234  1.0

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