Tb12Co2I17

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295263 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb12Co2I17

MP-ID

mp-3295263

Elements

Sites

Density

6.1696

g/cm³

Volume

1,125.67

Å³

Cell a

9.6712

Cell b

11.6186

Cell c

11.5732

α Angle

93.28

β Angle

104.65

γ Angle

114.46

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
8.03	11.0058	8.4	(0,0,1)
10.20	8.6723	19.4	(1,-1,0)
10.55	8.3853	25.1	(1,0,0)
10.58	8.3638	34.8	(0,1,-1)
11.15	7.9354	6.1	(1,0,-1)
11.93	7.4189	11.9	(1,-1,-1)
12.74	6.9465	10.6	(0,1,1)
13.98	6.3327	1.7	(1,-1,1)
15.57	5.6909	1.1	(1,-2,0)
15.88	5.5815	2.6	(1,1,-1)
16.36	5.4193	1.1	(1,0,-2)
17.06	5.1977	4.2	(0,2,0)
18.62	4.7642	1.0	(2,-1,-1)
18.99	4.6736	2.0	(2,-1,0)
20.20	4.3970	1.3	(1,1,1)
20.46	4.3402	3.4	(1,-1,2)
20.77	4.2767	4.6	(2,-2,-1)
21.19	4.1926	1.6	(2,0,0)
21.25	4.1819	2.4	(0,2,-2)
21.56	4.1224	1.8	(2,-1,-2)
22.41	3.9665	1.8	(1,-2,-2)
23.02	3.8643	1.7	(1,-3,0)
23.23	3.8290	2.8	(2,-2,1)
23.91	3.7222	1.0	(1,-3,1)

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Energy Properties

Formation Energy/atom

-1.32146

eV/atom

Energy/atom

-27.73060

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7306

eV/atom

Volume/atom

36.31

Å³

c/a Ratio

1.1967

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9835

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.548

Element Family

Metalloid-Nonmetal

Solute Fraction

0.452

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8737

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2637

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7439

smaller = more stable mixing

VEC

6.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7953

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295263

Reference Citation

The crystal structure and related material properties of Tb12Co2I17 were obtained from the Materials Project database (MP-ID: mp-3295263, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb12Co2I17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67118011
_cell_length_b   11.61863577
_cell_length_c   11.57315514
_cell_angle_alpha   93.27674689
_cell_angle_beta   104.65446011
_cell_angle_gamma   114.46132006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Co2I17
_chemical_formula_sum   'Tb12 Co2 I17'
_cell_volume   1125.67254215
_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  0.05171261  0.50290904  0.32141050  1.0
  Tb  Tb1  1  0.99263095  0.80871173  0.58689896  1.0
  Tb  Tb2  1  0.65168942  0.24143194  0.28137112  1.0
  Tb  Tb3  1  0.00736905  0.19128827  0.41310104  1.0
  Tb  Tb4  1  0.21452401  0.66849600  0.98338093  1.0
  Tb  Tb5  1  0.25667311  0.97663473  0.89037006  1.0
  Tb  Tb6  1  0.34831058  0.75856806  0.71862888  1.0
  Tb  Tb7  1  0.94828739  0.49709096  0.67858950  1.0
  Tb  Tb8  1  0.74332689  0.02336527  0.10962994  1.0
  Tb  Tb9  1  0.14428261  0.28746767  0.15195210  1.0
  Tb  Tb10  1  0.78547599  0.33150400  0.01661907  1.0
  Tb  Tb11  1  0.85571739  0.71253233  0.84804790  1.0
  Co  Co12  1  0.10334137  0.73725813  0.78456338  1.0
  Co  Co13  1  0.89665863  0.26274187  0.21543662  1.0
  I  I14  1  0.77731780  0.52945830  0.41638034  1.0
  I  I15  1  0.63970406  0.41789471  0.76023075  1.0
  I  I16  1  0.84284466  0.89443091  0.32758932  1.0
  I  I17  1  0.33048770  0.21279339  0.36933772  1.0
  I  I18  1  0.15715534  0.10556909  0.67241068  1.0
  I  I19  1  0.58805514  0.05547636  0.83821053  1.0
  I  I20  1  0.75591616  0.18646135  0.54197957  1.0
  I  I21  1  0.55335360  0.70984170  0.95655305  1.0
  I  I22  1  0.36029594  0.58210529  0.23976925  1.0
  I  I23  1  0.22268220  0.47054170  0.58361966  1.0
  I  I24  1  0.05935148  0.36278979  0.89126737  1.0
  I  I25  1  0.44664640  0.29015830  0.04344695  1.0
  I  I26  1  0.00000000  0.00000000  0.00000000  1.0
  I  I27  1  0.24408384  0.81353865  0.45802043  1.0
  I  I28  1  0.41194486  0.94452364  0.16178947  1.0
  I  I29  1  0.66951230  0.78720661  0.63066228  1.0
  I  I30  1  0.94064852  0.63721021  0.10873263  1.0

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