Tb12CdCo4Rh

高熵材料 HEA

MP-ID: mp-3295912 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb12CdCo4Rh

MP-ID

mp-3295912

Elements

Sites

Density

8.8119

g/cm³

Volume

444.38

Å³

Cell a

8.3274

Cell b

8.3274

Cell c

8.3274

α Angle

110.43

β Angle

109.67

γ Angle

108.32

Space Group

Immm

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
13.01	6.8052	2.1	(1,0,-1)
26.19	3.4026	5.7	(2,0,-2)
26.41	3.3752	1.6	(0,0,2)
26.41	3.3752	1.6	(2,-2,0)
29.00	3.0785	9.6	(2,1,-1)
29.03	3.0755	14.7	(2,1,-2)
29.40	3.0383	23.0	(2,-1,1)
29.47	3.0305	2.6	(1,-1,2)
29.47	3.0305	2.6	(2,-2,1)
29.66	3.0122	6.8	(2,-1,-2)
29.71	3.0074	27.7	(1,-1,-2)
32.26	2.7752	100.0	(3,-1,-1)
34.65	2.5889	5.6	(3,0,-1)
34.72	2.5835	32.3	(3,0,-2)
34.72	2.5835	10.8	(0,3,-1)
34.86	2.5738	45.3	(2,0,1)
35.06	2.5597	2.4	(2,0,-3)
35.06	2.5596	21.4	(1,0,2)
35.18	2.5509	24.2	(1,0,-3)
36.87	2.4379	10.9	(2,2,-2)
37.50	2.3981	8.1	(2,-2,2)
37.88	2.3753	19.7	(2,-2,-2)
39.29	2.2929	2.5	(3,1,-2)
39.53	2.2795	2.4	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.24908

eV/atom

Energy/atom

-26.46548

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4655

eV/atom

Volume/atom

24.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1385

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

38.6119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3976

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.326

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295912

Reference Citation

The crystal structure and related material properties of Tb12CdCo4Rh were obtained from the Materials Project database (MP-ID: mp-3295912, 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_Tb12CdCo4Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32737183
_cell_length_b   8.32737067
_cell_length_c   8.32737181
_cell_angle_alpha   110.43134526
_cell_angle_beta   109.66687865
_cell_angle_gamma   108.32243760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12CdCo4Rh
_chemical_formula_sum   'Tb12 Cd1 Co4 Rh1'
_cell_volume   444.37696993
_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  0.40293226  0.20635635  0.19657591  1.0
  Tb  Tb1  1  0.59706774  0.79364365  0.80342409  1.0
  Tb  Tb2  1  0.00978144  0.20635635  0.80342409  1.0
  Tb  Tb3  1  0.99021856  0.79364365  0.19657591  1.0
  Tb  Tb4  1  0.18517726  0.29558670  0.48076396  1.0
  Tb  Tb5  1  0.81482274  0.70441330  0.51923604  1.0
  Tb  Tb6  1  0.18517726  0.70441330  0.88959056  1.0
  Tb  Tb7  1  0.81482274  0.29558670  0.11040944  1.0
  Tb  Tb8  1  0.31587988  0.61797887  0.30209899  1.0
  Tb  Tb9  1  0.68412012  0.38202113  0.69790101  1.0
  Tb  Tb10  1  0.31587988  0.01378289  0.69790101  1.0
  Tb  Tb11  1  0.68412012  0.98621711  0.30209899  1.0
  Cd  Cd12  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co13  1  0.38399145  1.00000000  0.38399145  1.0
  Co  Co14  1  0.61600855  0.00000000  0.61600855  1.0
  Co  Co15  1  0.11105721  0.61105721  0.50000000  1.0
  Co  Co16  1  0.88894279  0.38894279  0.50000000  1.0
  Rh  Rh17  1  0.00000000  0.00000000  0.00000000  1.0

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