Tb12ZnGaCo4

高熵材料 HEA

MP-ID: mp-3294130 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb12ZnGaCo4

MP-ID

mp-3294130

Elements

Sites

Density

8.7293

g/cm³

Volume

433.33

Å³

Cell a

8.2614

Cell b

8.2614

Cell c

8.2614

α Angle

112.06

β Angle

108.83

γ Angle

107.56

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
13.20	6.7080	1.7	(0,1,0)
13.30	6.6593	4.9	(1,-1,0)
26.58	3.3540	12.3	(0,2,0)
26.58	3.3540	12.3	(2,0,-2)
26.77	3.3296	6.9	(2,-2,0)
28.96	3.0827	22.8	(1,2,-2)
29.09	3.0694	5.3	(1,2,-1)
29.33	3.0452	24.0	(1,-2,2)
29.50	3.0278	11.7	(2,-2,1)
30.46	2.9349	1.1	(1,-2,-1)
30.50	2.9308	32.4	(2,-2,-1)
32.55	2.7507	100.0	(3,-1,-1)
34.87	2.5731	60.9	(1,-3,2)
35.00	2.5636	32.9	(0,3,-1)
35.00	2.5636	11.0	(1,2,0)
35.31	2.5419	48.3	(2,-3,1)
35.73	2.5128	5.8	(1,-3,0)
35.85	2.5050	24.6	(2,-3,0)
36.82	2.4409	16.3	(2,2,-2)
37.41	2.4038	7.9	(2,-2,2)
39.03	2.3080	22.6	(2,-2,-2)
39.31	2.2918	3.7	(1,3,-2)
39.31	2.2918	3.7	(2,2,-1)
40.34	2.2360	16.7	(0,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.20636

eV/atom

Energy/atom

-25.09566

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0957

eV/atom

Volume/atom

24.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0290

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000070

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

33.3528

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3476

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294130

Reference Citation

The crystal structure and related material properties of Tb12ZnGaCo4 were obtained from the Materials Project database (MP-ID: mp-3294130, 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_Tb12ZnGaCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26141069
_cell_length_b   8.26141160
_cell_length_c   8.26141100
_cell_angle_alpha   112.06399579
_cell_angle_beta   108.82740339
_cell_angle_gamma   107.55611404
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12ZnGaCo4
_chemical_formula_sum   'Tb12 Zn1 Ga1 Co4'
_cell_volume   433.33019682
_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  0.03983636  0.73532746  0.30450791  1.0
  Tb  Tb1  1  0.96016364  0.26467254  0.69549209  1.0
  Tb  Tb2  1  0.56917945  0.26467254  0.30450791  1.0
  Tb  Tb3  1  0.43082055  0.73532746  0.69549209  1.0
  Tb  Tb4  1  0.67373447  0.86144887  0.18771440  1.0
  Tb  Tb5  1  0.32626553  0.51397992  0.18771440  1.0
  Tb  Tb6  1  0.32626553  0.13855113  0.81228560  1.0
  Tb  Tb7  1  0.67373447  0.48602008  0.81228560  1.0
  Tb  Tb8  1  0.17932176  0.21903601  0.39835777  1.0
  Tb  Tb9  1  0.82067824  0.21903601  0.03971425  1.0
  Tb  Tb10  1  0.17932176  0.78096399  0.96028575  1.0
  Tb  Tb11  1  0.82067824  0.78096399  0.60164223  1.0
  Zn  Zn12  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga13  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co14  1  0.66198586  0.50000000  0.16198586  1.0
  Co  Co15  1  0.33801414  0.50000000  0.83801414  1.0
  Co  Co16  1  0.88713195  0.88713195  0.00000000  1.0
  Co  Co17  1  0.11286805  0.11286805  1.00000000  1.0

Get direct link