TmPaB6Mo

High-Entropy Materials HEA

MP-ID: mp-3292771 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TmPaB6Mo

MP-ID

mp-3292771

Elements

Sites

Density

9.4929

g/cm³

Volume

392.37

Å³

Cell a

3.7477

Cell b

9.1209

Cell c

11.4790

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
15.44	5.7395	1.6	(0,0,2)
18.26	4.8577	6.1	(0,1,2)
20.96	4.2382	7.5	(0,2,1)
23.74	3.7477	100.0	(1,0,0)
24.94	3.5705	2.9	(0,2,2)
25.24	3.5284	1.8	(0,1,3)
28.44	3.1380	1.3	(1,0,2)
30.12	2.9673	5.2	(1,1,2)
30.41	2.9390	42.3	(0,3,1)
30.50	2.9313	38.1	(0,2,3)
31.17	2.8698	24.4	(0,0,4)
31.88	2.8075	7.4	(1,2,1)
32.71	2.7375	25.7	(0,1,4)
33.35	2.6866	20.7	(0,3,2)
34.70	2.5851	2.8	(1,2,2)
34.93	2.5690	2.0	(1,1,3)
37.79	2.3804	7.1	(0,3,3)
38.94	2.3126	52.2	(1,3,1)
39.01	2.3089	47.2	(1,2,3)
39.52	2.2802	1.7	(0,4,0)
39.55	2.2785	30.6	(1,0,4)
40.82	2.2105	33.2	(1,1,4)
41.35	2.1835	27.4	(1,3,2)
45.12	2.0093	10.3	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.72683

eV/atom

Energy/atom

-20.96319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9632

eV/atom

Volume/atom

10.90

Å³

c/a Ratio

3.0630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.4345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.982%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2920

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292771

Reference Citation

The crystal structure and related material properties of TmPaB6Mo were obtained from the Materials Project database (MP-ID: mp-3292771, 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_TmPaB6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74764861
_cell_length_b   9.12086762
_cell_length_c   11.47902181
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmPaB6Mo
_chemical_formula_sum   'Tm4 Pa4 B24 Mo4'
_cell_volume   392.37370660
_cell_formula_units_Z   4
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  0.00000000  0.94498318  0.37325216  1.0
  Tm  Tm1  1  0.00000000  0.05501682  0.62674784  1.0
  Tm  Tm2  1  0.00000000  0.44498318  0.12674784  1.0
  Tm  Tm3  1  0.00000000  0.55501682  0.87325216  1.0
  Pa  Pa4  1  0.00000000  0.32208909  0.41382027  1.0
  Pa  Pa5  1  0.00000000  0.67791091  0.58617973  1.0
  Pa  Pa6  1  0.00000000  0.82208909  0.08617973  1.0
  Pa  Pa7  1  0.00000000  0.17791091  0.91382027  1.0
  B  B8  1  0.50000000  0.55343975  0.43306088  1.0
  B  B9  1  0.50000000  0.44656025  0.56693912  1.0
  B  B10  1  0.50000000  0.05343975  0.06693912  1.0
  B  B11  1  0.50000000  0.94656025  0.93306088  1.0
  B  B12  1  0.50000000  0.74994326  0.41985611  1.0
  B  B13  1  0.50000000  0.25005674  0.58014389  1.0
  B  B14  1  0.50000000  0.24994326  0.08014389  1.0
  B  B15  1  0.50000000  0.75005674  0.91985611  1.0
  B  B16  1  0.50000000  0.79333724  0.26483121  1.0
  B  B17  1  0.50000000  0.20666276  0.73516879  1.0
  B  B18  1  0.50000000  0.29333724  0.23516879  1.0
  B  B19  1  0.50000000  0.70666276  0.76483121  1.0
  B  B20  1  0.50000000  0.63158326  0.18489245  1.0
  B  B21  1  0.50000000  0.36841674  0.81510755  1.0
  B  B22  1  0.50000000  0.13158326  0.31510755  1.0
  B  B23  1  0.50000000  0.86841674  0.68489245  1.0
  B  B24  1  0.50000000  0.98188049  0.21292653  1.0
  B  B25  1  0.50000000  0.01811951  0.78707347  1.0
  B  B26  1  0.50000000  0.48188049  0.28707347  1.0
  B  B27  1  0.50000000  0.51811951  0.71292653  1.0
  B  B28  1  0.50000000  0.60785043  0.02997767  1.0
  B  B29  1  0.50000000  0.39214957  0.97002233  1.0
  B  B30  1  0.50000000  0.10785043  0.47002233  1.0
  B  B31  1  0.50000000  0.89214957  0.52997767  1.0
  Mo  Mo32  1  0.00000000  0.63870021  0.32142277  1.0
  Mo  Mo33  1  0.00000000  0.36129979  0.67857723  1.0
  Mo  Mo34  1  0.00000000  0.13870021  0.17857723  1.0
  Mo  Mo35  1  0.00000000  0.86129979  0.82142277  1.0

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