Ti3Nb7(Ge3B)2

高熵材料 HEA

MP-ID: mp-3294218 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Ti3Nb7(Ge3B)2

MP-ID

mp-3294218

Elements

Sites

Density

7.6393

g/cm³

Volume

272.02

Å³

Cell a

7.7281

Cell b

7.7281

Cell c

5.2591

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
13.23	6.6928	1.4	(1,0,-1,0)
21.49	4.1352	1.5	(1,0,-1,1)
23.02	3.8641	3.8	(2,-1,-1,0)
28.67	3.1139	2.0	(2,-1,-1,1)
34.10	2.6296	21.1	(0,0,0,2)
35.49	2.5296	22.3	(3,-1,-2,0)
36.72	2.4474	8.0	(1,0,-1,2)
39.53	2.2796	100.0	(3,-1,-2,1)
40.43	2.2309	26.4	(3,0,-3,0)
41.54	2.1739	47.5	(2,-1,-1,2)
43.78	2.0676	3.1	(2,0,-2,2)
49.08	1.8562	1.3	(4,-1,-3,0)
50.03	1.8230	2.7	(3,-1,-2,2)
50.31	1.8135	4.0	(4,-2,-2,1)
52.26	1.7504	11.7	(4,-1,-3,1)
53.89	1.7012	1.1	(3,0,-3,2)
54.87	1.6732	4.0	(4,0,-4,0)
59.36	1.5570	8.2	(4,-2,-2,2)
63.07	1.4739	5.9	(3,2,-5,1)
63.07	1.4739	3.0	(5,-2,-3,1)
63.72	1.4605	1.6	(1,4,-5,0)
63.72	1.4605	3.2	(5,-1,-4,0)
64.69	1.4409	22.6	(3,-1,-2,3)
66.20	1.4117	3.5	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

-0.72004

eV/atom

Energy/atom

-17.93540

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9354

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

0.6805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.389

Element Family

4d-TM

Solute Fraction

0.611

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

0.8659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2175

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294218

Reference Citation

The crystal structure and related material properties of Ti3Nb7(Ge3B)2 were obtained from the Materials Project database (MP-ID: mp-3294218, 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_Ti3Nb7(Ge3B)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72814002
_cell_length_b   7.72814037
_cell_length_c   5.25911464
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb7(Ge3B)2
_chemical_formula_sum   'Ti3 Nb7 Ge6 B2'
_cell_volume   272.01525460
_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  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.00000000  1.0
  Nb  Nb3  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb4  1  0.75506672  0.75519896  0.25055832  1.0
  Nb  Nb5  1  0.24480104  0.99986776  0.25055832  1.0
  Nb  Nb6  1  0.00013224  0.24493328  0.25055832  1.0
  Nb  Nb7  1  0.24480104  0.24493328  0.74944168  1.0
  Nb  Nb8  1  0.75506672  0.99986776  0.74944168  1.0
  Nb  Nb9  1  0.00013224  0.75519896  0.74944168  1.0
  Ge  Ge10  1  0.40147179  0.40440540  0.25246434  1.0
  Ge  Ge11  1  0.59559460  0.99706739  0.25246434  1.0
  Ge  Ge12  1  0.00293261  0.59852821  0.25246434  1.0
  Ge  Ge13  1  0.59559460  0.59852821  0.74753566  1.0
  Ge  Ge14  1  0.40147179  0.99706739  0.74753566  1.0
  Ge  Ge15  1  0.00293261  0.40440540  0.74753566  1.0
  B  B16  1  0.00000000  0.00000000  0.50000000  1.0
  B  B17  1  0.00000000  0.00000000  0.00000000  1.0

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