Ta12Tc11B12Rh

高熵材料 HEA

MP-ID: mp-3295595 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ta12Tc11B12Rh

MP-ID

mp-3295595

Elements

Sites

Density

13.0112

g/cm³

Volume

444.39

Å³

Cell a

3.1595

Cell b

9.0090

Cell c

15.6124

α Angle

89.80

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
19.67	4.5132	5.7	(0,1,3)
19.73	4.4994	5.1	(0,1,-3)
20.50	4.3320	5.3	(0,2,1)
20.54	4.3239	5.9	(0,2,-1)
22.78	3.9031	2.6	(0,0,4)
24.83	3.5861	12.8	(0,1,4)
24.89	3.5768	12.0	(0,1,-4)
28.25	3.1595	31.3	(1,0,0)
30.25	2.9550	29.1	(0,2,4)
30.26	2.9535	15.0	(0,1,5)
30.29	2.9509	29.4	(0,3,1)
30.33	2.9471	15.0	(0,1,-5)
30.33	2.9470	25.5	(0,3,-1)
30.35	2.9446	30.7	(0,2,-4)
30.52	2.9292	13.0	(1,1,1)
30.52	2.9287	27.0	(1,0,2)
30.53	2.9279	14.0	(1,1,-1)
31.89	2.8061	11.7	(0,3,2)
31.97	2.7994	12.0	(0,3,-2)
32.12	2.7863	22.4	(1,1,2)
32.15	2.7841	20.3	(1,1,-2)
34.47	2.6021	2.3	(0,0,6)
34.54	2.5970	1.1	(0,3,-3)
34.68	2.5866	14.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.68659

eV/atom

Energy/atom

-27.93675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9368

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

4.9414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1942

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9288

J/mol·K

Ω Parameter

2.3588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2410

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.299

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295595

Reference Citation

The crystal structure and related material properties of Ta12Tc11B12Rh were obtained from the Materials Project database (MP-ID: mp-3295595, 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_Ta12Tc11B12Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15949994
_cell_length_b   9.00900264
_cell_length_c   15.61243580
_cell_angle_alpha   89.79653651
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta12Tc11B12Rh
_chemical_formula_sum   'Ta12 Tc11 B12 Rh1'
_cell_volume   444.38868626
_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
  Ta  Ta0  1  0.00000000  0.80687652  0.49385522  1.0
  Ta  Ta1  1  0.00000000  0.19381554  0.50671277  1.0
  Ta  Ta2  1  0.00000000  0.30536949  0.00682435  1.0
  Ta  Ta3  1  0.00000000  0.69236811  0.99248199  1.0
  Ta  Ta4  1  0.00000000  0.51793607  0.59547442  1.0
  Ta  Ta5  1  0.00000000  0.48480364  0.40416671  1.0
  Ta  Ta6  1  0.00000000  0.01657728  0.90452619  1.0
  Ta  Ta7  1  0.00000000  0.98262667  0.09597985  1.0
  Ta  Ta8  1  0.00000000  0.67596467  0.20669711  1.0
  Ta  Ta9  1  0.00000000  0.32049357  0.79288403  1.0
  Ta  Ta10  1  0.00000000  0.18568388  0.29452351  1.0
  Ta  Ta11  1  0.00000000  0.82141647  0.70723213  1.0
  Tc  Tc12  1  0.50000000  0.71959739  0.35716442  1.0
  Tc  Tc13  1  0.50000000  0.28289012  0.64134061  1.0
  Tc  Tc14  1  0.50000000  0.21423843  0.14242730  1.0
  Tc  Tc15  1  0.50000000  0.78252567  0.85831429  1.0
  Tc  Tc16  1  0.50000000  0.51872747  0.09587086  1.0
  Tc  Tc17  1  0.50000000  0.48067452  0.90597992  1.0
  Tc  Tc18  1  0.50000000  0.01974536  0.40228386  1.0
  Tc  Tc19  1  0.50000000  0.98168213  0.59344554  1.0
  Tc  Tc20  1  0.50000000  0.56825960  0.73235343  1.0
  Tc  Tc21  1  0.50000000  0.43209340  0.26739818  1.0
  Tc  Tc22  1  0.50000000  0.06917833  0.76725319  1.0
  B  B23  1  0.50000000  0.60609141  0.49352762  1.0
  B  B24  1  0.50000000  0.39576553  0.50592404  1.0
  B  B25  1  0.50000000  0.10352189  0.00617937  1.0
  B  B26  1  0.50000000  0.89427842  0.99522822  1.0
  B  B27  1  0.00000000  0.60931125  0.83198484  1.0
  B  B28  1  0.00000000  0.38854576  0.16718205  1.0
  B  B29  1  0.00000000  0.11004424  0.66742562  1.0
  B  B30  1  0.00000000  0.88838802  0.33553363  1.0
  B  B31  1  0.50000000  0.71803935  0.60283457  1.0
  B  B32  1  0.50000000  0.28481788  0.39772523  1.0
  B  B33  1  0.50000000  0.21656594  0.89797678  1.0
  B  B34  1  0.50000000  0.78040468  0.10072608  1.0
  Rh  Rh35  1  0.50000000  0.93068429  0.23256308  1.0

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