Tm8B24MoRh3

高熵材料 HEA

MP-ID: mp-3296155 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8B24MoRh3

MP-ID

mp-3296155

Elements

Sites

Density

8.8923

g/cm³

Volume

376.39

Å³

Cell a

3.6164

Cell b

9.0909

Cell c

11.4487

α Angle

89.75

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
12.41	7.1343	1.0	(0,1,1)
12.46	7.1044	1.0	(0,1,-1)
21.00	4.2309	1.9	(0,2,1)
21.06	4.2184	2.1	(0,2,-1)
24.62	3.6164	100.0	(1,0,0)
24.96	3.5672	1.2	(0,2,2)
25.27	3.5242	1.2	(0,1,3)
25.35	3.5133	1.2	(0,1,-3)
30.48	2.9325	20.3	(0,3,1)
30.52	2.9289	18.7	(0,2,3)
30.55	2.9263	19.1	(0,3,-1)
30.65	2.9165	17.7	(0,2,-3)
31.25	2.8621	26.7	(0,0,4)
32.57	2.7490	2.1	(1,2,1)
32.61	2.7456	2.3	(1,2,-1)
32.76	2.7334	12.2	(0,1,4)
32.85	2.7267	12.7	(0,1,-4)
33.40	2.6829	13.3	(0,3,2)
33.52	2.6734	14.1	(0,3,-2)
35.34	2.5396	1.1	(1,2,2)
35.57	2.5240	1.3	(1,1,3)
35.63	2.5200	1.3	(1,1,-3)
37.05	2.4267	1.0	(0,2,4)
37.83	2.3781	4.7	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.74291

eV/atom

Energy/atom

-16.18073

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1807

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

3.1657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4429

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001180

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

2.5480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3474

smaller = more stable mixing

VEC

5.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296155

Reference Citation

The crystal structure and related material properties of Tm8B24MoRh3 were obtained from the Materials Project database (MP-ID: mp-3296155, 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_Tm8B24MoRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61644035
_cell_length_b   9.09088416
_cell_length_c   11.44865974
_cell_angle_alpha   89.75318280
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8B24MoRh3
_chemical_formula_sum   'Tm8 B24 Mo1 Rh3'
_cell_volume   376.38997564
_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  0.00000000  0.32372737  0.41331779  1.0
  Tm  Tm1  1  0.00000000  0.67928762  0.58276090  1.0
  Tm  Tm2  1  0.00000000  0.81736364  0.08938553  1.0
  Tm  Tm3  1  0.00000000  0.17780297  0.91490046  1.0
  Tm  Tm4  1  0.00000000  0.94460756  0.37471591  1.0
  Tm  Tm5  1  0.00000000  0.05705711  0.62779736  1.0
  Tm  Tm6  1  0.00000000  0.44502235  0.12570127  1.0
  Tm  Tm7  1  0.00000000  0.55627219  0.87153868  1.0
  B  B8  1  0.50000000  0.55149212  0.43593373  1.0
  B  B9  1  0.50000000  0.44665986  0.56717830  1.0
  B  B10  1  0.50000000  0.05263350  0.06600453  1.0
  B  B11  1  0.50000000  0.94560861  0.93476714  1.0
  B  B12  1  0.50000000  0.75060793  0.42188275  1.0
  B  B13  1  0.50000000  0.25123803  0.57998072  1.0
  B  B14  1  0.50000000  0.24842689  0.07877947  1.0
  B  B15  1  0.50000000  0.75025542  0.92042856  1.0
  B  B16  1  0.50000000  0.79552086  0.26389807  1.0
  B  B17  1  0.50000000  0.20640769  0.73632205  1.0
  B  B18  1  0.50000000  0.29179645  0.23387085  1.0
  B  B19  1  0.50000000  0.70798649  0.76346535  1.0
  B  B20  1  0.50000000  0.63197172  0.18272242  1.0
  B  B21  1  0.50000000  0.36704360  0.81626406  1.0
  B  B22  1  0.50000000  0.13255262  0.31608844  1.0
  B  B23  1  0.50000000  0.86867242  0.68373794  1.0
  B  B24  1  0.50000000  0.98276259  0.21275285  1.0
  B  B25  1  0.50000000  0.01811821  0.78817568  1.0
  B  B26  1  0.50000000  0.47867238  0.28619753  1.0
  B  B27  1  0.50000000  0.51813200  0.71247081  1.0
  B  B28  1  0.50000000  0.60776118  0.02727649  1.0
  B  B29  1  0.50000000  0.39070257  0.96899620  1.0
  B  B30  1  0.50000000  0.11014195  0.47111889  1.0
  B  B31  1  0.50000000  0.89436552  0.53138458  1.0
  Mo  Mo32  1  0.00000000  0.63797743  0.32062747  1.0
  Rh  Rh33  1  0.00000000  0.36099938  0.67966958  1.0
  Rh  Rh34  1  0.00000000  0.13861683  0.17860527  1.0
  Rh  Rh35  1  0.00000000  0.86173294  0.82127937  1.0

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