Tm3Pa(B6Mo)2

高熵材料 HEA

MP-ID: mp-3295185 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Tm3Pa(B6Mo)2

MP-ID

mp-3295185

Elements

Sites

Density

9.0551

g/cm³

Volume

388.57

Å³

Cell a

3.6700

Cell b

9.1726

Cell c

11.5430

α Angle

90.20

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
7.66	11.5429	4.2	(0,0,1)
12.35	7.1694	1.5	(0,1,1)
18.13	4.8924	1.9	(0,1,-2)
20.82	4.2671	1.8	(0,2,-1)
20.87	4.2572	5.4	(0,2,1)
24.25	3.6700	100.0	(1,0,0)
24.84	3.5847	2.3	(0,2,2)
25.07	3.5524	2.9	(0,1,-3)
30.21	2.9581	22.5	(0,3,-1)
30.27	2.9531	19.4	(0,3,1)
30.27	2.9526	19.0	(0,2,-3)
30.37	2.9428	19.5	(0,2,3)
30.45	2.9358	1.7	(1,1,-2)
30.99	2.8857	26.0	(0,0,4)
32.17	2.7824	2.0	(1,2,-1)
32.20	2.7797	4.8	(1,2,1)
32.49	2.7554	12.1	(0,1,-4)
32.56	2.7500	14.4	(0,1,4)
33.11	2.7056	14.1	(0,3,-2)
33.21	2.6980	10.7	(0,3,2)
34.99	2.5644	2.3	(1,2,2)
35.16	2.5525	2.9	(1,1,-3)
37.51	2.3977	3.5	(0,3,-3)
37.64	2.3898	4.8	(0,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.71624

eV/atom

Energy/atom

-18.63399

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6340

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

3.1453

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5974

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.3922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3159

smaller = more stable mixing

VEC

5.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295185

Reference Citation

The crystal structure and related material properties of Tm3Pa(B6Mo)2 were obtained from the Materials Project database (MP-ID: mp-3295185, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm3Pa(B6Mo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66995094
_cell_length_b   9.17256127
_cell_length_c   11.54298066
_cell_angle_alpha   90.19502133
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Pa(B6Mo)2
_chemical_formula_sum   'Tm6 Pa2 B24 Mo4'
_cell_volume   388.56737399
_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  0.00000000  0.82298861  0.08560918  1.0
  Tm  Tm1  1  0.00000000  0.17701139  0.91439082  1.0
  Tm  Tm2  1  0.00000000  0.94446024  0.37162148  1.0
  Tm  Tm3  1  0.00000000  0.05553976  0.62837852  1.0
  Tm  Tm4  1  0.00000000  0.44359812  0.12752175  1.0
  Tm  Tm5  1  0.00000000  0.55640188  0.87247825  1.0
  Pa  Pa6  1  0.00000000  0.32000348  0.41387147  1.0
  Pa  Pa7  1  0.00000000  0.67999652  0.58612853  1.0
  B  B8  1  0.50000000  0.55266458  0.43353963  1.0
  B  B9  1  0.50000000  0.44733542  0.56646037  1.0
  B  B10  1  0.50000000  0.05239500  0.06548041  1.0
  B  B11  1  0.50000000  0.94760500  0.93451959  1.0
  B  B12  1  0.50000000  0.75088115  0.41917742  1.0
  B  B13  1  0.50000000  0.24911885  0.58082258  1.0
  B  B14  1  0.50000000  0.25064574  0.07865568  1.0
  B  B15  1  0.50000000  0.74935426  0.92134432  1.0
  B  B16  1  0.50000000  0.79379943  0.26361448  1.0
  B  B17  1  0.50000000  0.20620057  0.73638552  1.0
  B  B18  1  0.50000000  0.29394805  0.23508957  1.0
  B  B19  1  0.50000000  0.70605195  0.76491043  1.0
  B  B20  1  0.50000000  0.63109466  0.18300192  1.0
  B  B21  1  0.50000000  0.36890534  0.81699808  1.0
  B  B22  1  0.50000000  0.13145930  0.31550070  1.0
  B  B23  1  0.50000000  0.86854070  0.68449930  1.0
  B  B24  1  0.50000000  0.97977517  0.21174392  1.0
  B  B25  1  0.50000000  0.02022483  0.78825608  1.0
  B  B26  1  0.50000000  0.48054243  0.28632265  1.0
  B  B27  1  0.50000000  0.51945757  0.71367735  1.0
  B  B28  1  0.50000000  0.60124412  0.02835087  1.0
  B  B29  1  0.50000000  0.39875588  0.97164913  1.0
  B  B30  1  0.50000000  0.10686359  0.47050552  1.0
  B  B31  1  0.50000000  0.89313641  0.52949448  1.0
  Mo  Mo32  1  0.00000000  0.63666618  0.32261618  1.0
  Mo  Mo33  1  0.00000000  0.36333382  0.67738382  1.0
  Mo  Mo34  1  0.00000000  0.14101903  0.18112253  1.0
  Mo  Mo35  1  0.00000000  0.85898097  0.81887747  1.0

Get direct link