Ti(CoGe)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104097 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ti(CoGe)6

MP-ID

mp-1104097

Elements

Sites

Density

8.2405

g/cm³

Volume

168.73

Å³

Cell a

5.0163

Cell b

5.0163

Cell c

7.7425

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.43	7.7425	1.5	(0,0,0,1)
20.44	4.3443	14.5	(1,0,-1,0)
22.97	3.8712	6.4	(0,0,0,2)
23.48	3.7886	2.7	(1,0,-1,1)
30.94	2.8902	4.8	(1,0,-1,2)
34.76	2.5808	7.6	(0,0,0,3)
35.80	2.5082	82.5	(2,-1,-1,0)
40.66	2.2188	32.9	(1,0,-1,3)
41.58	2.1721	44.5	(2,0,-2,0)
41.58	2.1721	22.3	(2,-2,0,0)
42.97	2.1050	73.2	(2,-1,-1,2)
42.97	2.1050	36.6	(1,-2,1,2)
46.94	1.9356	36.5	(0,0,0,4)
48.03	1.8943	50.0	(2,0,-2,2)
48.03	1.8943	100.0	(2,-2,0,2)
50.76	1.7987	11.2	(2,-1,-1,3)
50.76	1.7987	5.6	(1,-2,1,3)
51.70	1.7681	37.0	(1,0,-1,4)
55.28	1.6619	3.8	(2,0,-2,3)
55.28	1.6619	7.6	(2,-2,0,3)
56.00	1.6420	1.8	(3,-1,-2,0)
60.41	1.5324	5.6	(2,-1,-1,4)
61.33	1.5116	1.8	(3,-1,-2,2)
64.33	1.4481	4.9	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.28213

eV/atom

Energy/atom

-6.31553

eV/atom

Energy above Hull

0.0169

eV/atom

Uncorrected Energy

-6.3155

eV/atom

Volume/atom

12.98

Å³

c/a Ratio

1.5435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

2.8929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1247

smaller = more stable mixing

VEC

6.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.991

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejcdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104097

Reference Citation

The crystal structure and related material properties of Ti(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1104097, 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_Ti(CoGe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01632300
_cell_length_b   5.01632262
_cell_length_c   7.74246200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(CoGe)6
_chemical_formula_sum   'Ti1 Co6 Ge6'
_cell_volume   168.72548484
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.75126100  1.0
  Co  Co2  1  0.50000000  0.00000000  0.75126100  1.0
  Co  Co3  1  0.00000000  0.50000000  0.75126100  1.0
  Co  Co4  1  0.50000000  0.50000000  0.24873900  1.0
  Co  Co5  1  0.50000000  0.00000000  0.24873900  1.0
  Co  Co6  1  0.00000000  0.50000000  0.24873900  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge9  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge10  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.66629400  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.33370600  1.0

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