Tb3CSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248492 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb3CSe2

MP-ID

mp-3248492

Elements

Sites

Density

8.2490

g/cm³

Volume

130.18

Å³

Cell a

7.0024

Cell b

7.0024

Cell c

7.0024

α Angle

148.50

β Angle

133.02

γ Angle

57.66

Space Group

Immm

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
14.44	6.1344	2.4	(1,1,-1)
24.51	3.6315	12.2	(1,0,-1)
27.03	3.2989	45.2	(1,2,-2)
28.40	3.1423	59.6	(0,0,1)
29.11	3.0672	11.0	(2,2,-2)
32.00	2.7967	39.8	(1,1,-2)
32.07	2.7910	100.0	(1,-1,1)
32.15	2.7845	82.3	(2,1,-2)
32.15	2.7845	82.3	(1,2,-1)
40.14	2.2463	43.3	(2,3,-3)
40.78	2.2129	6.5	(2,-1,0)
41.13	2.1949	2.9	(2,2,-3)
41.13	2.1949	2.9	(2,2,-1)
43.86	2.0643	3.7	(1,3,-3)
43.86	2.0643	3.7	(3,1,-1)
43.92	2.0617	8.5	(3,2,-3)
44.30	2.0448	18.2	(3,3,-3)
46.04	1.9712	30.1	(1,2,-3)
46.04	1.9712	90.3	(2,1,0)
47.85	1.9009	32.5	(1,-1,-1)
53.46	1.7139	2.8	(3,3,-4)
54.16	1.6936	3.5	(0,3,-3)
54.16	1.6936	3.5	(3,0,0)
54.94	1.6712	5.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

-1.61415

eV/atom

Energy/atom

-23.65576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6558

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.749%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7250

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Tb · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248492

Reference Citation

The crystal structure and related material properties of Tb3CSe2 were obtained from the Materials Project database (MP-ID: mp-3248492, 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_Tb3CSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00238776
_cell_length_b   7.00238775
_cell_length_c   7.00238833
_cell_angle_alpha   148.49640540
_cell_angle_beta   133.02187308
_cell_angle_gamma   57.66389366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3CSe2
_chemical_formula_sum   'Tb3 C1 Se2'
_cell_volume   130.18269381
_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
  Tb  Tb0  1  0.86550013  0.36550013  0.50000000  1.0
  Tb  Tb1  1  0.50000000  0.00000000  0.50000000  1.0
  Tb  Tb2  1  0.13449987  0.63449987  0.50000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.67466866  0.67466866  1.00000000  1.0
  Se  Se5  1  0.32533134  0.32533134  0.00000000  1.0

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