TbTm(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3294482 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TbTm(Tc2P)4

MP-ID

mp-3294482

Elements

Sites

Density

9.6702

g/cm³

Volume

212.20

Å³

Cell a

3.9299

Cell b

7.3482

Cell c

7.3482

α Angle

89.75

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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
24.22	3.6741	20.2	(0,2,0)
25.71	3.4654	15.1	(1,1,0)
27.18	3.2804	1.0	(0,2,-1)
28.45	3.1369	12.9	(1,1,1)
28.50	3.1319	11.1	(1,1,-1)
34.45	2.6037	4.1	(0,2,2)
34.60	2.5923	4.4	(0,2,-2)
35.57	2.5236	100.0	(1,2,1)
35.65	2.5184	99.5	(1,2,-1)
38.70	2.3268	45.5	(0,3,1)
38.81	2.3206	44.0	(0,3,-1)
41.61	2.1706	34.4	(1,2,2)
41.74	2.1639	38.2	(1,2,-2)
44.36	2.0422	6.3	(0,3,2)
44.55	2.0339	5.1	(0,3,-2)
45.29	2.0022	28.5	(1,3,1)
45.39	1.9982	25.1	(1,3,-1)
46.20	1.9650	49.5	(2,0,0)
51.20	1.7840	13.4	(0,4,1)
51.32	1.7803	14.4	(0,4,-1)
52.74	1.7358	3.3	(0,3,3)
52.84	1.7327	5.4	(2,2,0)
52.99	1.7282	3.0	(0,3,-3)
55.86	1.6460	1.9	(0,4,2)

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Energy Properties

Formation Energy/atom

-0.79344

eV/atom

Energy/atom

-22.94152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9415

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

1.8698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3154

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294482

Reference Citation

The crystal structure and related material properties of TbTm(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3294482, 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_TbTm(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92992110
_cell_length_b   7.34822041
_cell_length_c   7.34822041
_cell_angle_alpha   89.74750586
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTm(Tc2P)4
_chemical_formula_sum   'Tb1 Tm1 Tc8 P4'
_cell_volume   212.19930827
_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  0.00000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.50000000  0.16027989  0.58377564  1.0
  Tc  Tc3  1  0.50000000  0.83972011  0.41622436  1.0
  Tc  Tc4  1  0.00000000  0.33819873  0.08219454  1.0
  Tc  Tc5  1  0.00000000  0.66180127  0.91780546  1.0
  Tc  Tc6  1  0.50000000  0.58377564  0.16027989  1.0
  Tc  Tc7  1  0.50000000  0.41622436  0.83972011  1.0
  Tc  Tc8  1  0.00000000  0.08219454  0.33819873  1.0
  Tc  Tc9  1  0.00000000  0.91780546  0.66180127  1.0
  P  P10  1  0.50000000  0.71224637  0.71224637  1.0
  P  P11  1  0.50000000  0.28775363  0.28775363  1.0
  P  P12  1  0.00000000  0.79050744  0.20949256  1.0
  P  P13  1  0.00000000  0.20949256  0.79050744  1.0

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