Ti12P7

Traditional Materials TRA

MP-ID: mp-3292216 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Ti12P7

MP-ID

mp-3292216

Elements

Sites

Density

4.6833

g/cm³

Volume

280.54

Å³

Cell a

9.7379

Cell b

9.7379

Cell c

3.4161

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

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
18.22	4.8690	1.6	(1,1,-2,0)
28.18	3.1662	3.4	(1,0,-1,1)
31.83	2.8111	3.9	(3,0,-3,0)
33.77	2.6543	1.6	(2,0,-2,1)
36.92	2.4345	15.1	(4,-2,-2,0)
38.49	2.3390	24.4	(4,-1,-3,0)
38.63	2.3305	100.0	(3,-1,-2,1)
41.61	2.1707	22.1	(3,0,-3,1)
41.61	2.1707	11.1	(3,-3,0,1)
42.90	2.1083	5.3	(4,0,-4,0)
45.77	1.9826	4.5	(2,2,-4,1)
45.77	1.9826	9.0	(4,-2,-2,1)
46.96	1.9347	4.2	(5,-2,-3,0)
47.09	1.9299	10.7	(4,-1,-3,1)
49.53	1.8403	15.5	(5,-1,-4,0)
49.53	1.8403	7.3	(5,-4,-1,0)
50.90	1.7941	1.0	(0,4,-4,1)
50.90	1.7941	2.0	(4,0,-4,1)
53.66	1.7081	16.7	(0,0,0,2)
54.51	1.6835	1.0	(3,2,-5,1)
57.86	1.5937	3.3	(6,-2,-4,0)
57.86	1.5937	1.2	(6,-4,-2,0)
61.19	1.5147	3.4	(6,-1,-5,0)
64.52	1.4443	4.7	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-1.20845

eV/atom

Energy/atom

-12.69622

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6962

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

0.3508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7207

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.632

Element Family

N/A

Solute Fraction

0.368

Interstitial Fraction

0.368

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.848

Family

Ti-based Alloy

Matrix Element

Ti · 0.632

Related Tasks

Related computation task IDs (1)

aaahfids

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292216

Reference Citation

The crystal structure and related material properties of Ti12P7 were obtained from the Materials Project database (MP-ID: mp-3292216, 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_Ti12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73789724
_cell_length_b   9.73789737
_cell_length_c   3.41611610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12P7
_chemical_formula_sum   'Ti12 P7'
_cell_volume   280.53926218
_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  0.37590577  0.50733425  0.00000000  1.0
  Ti  Ti1  1  0.13142748  0.62409423  0.00000000  1.0
  Ti  Ti2  1  0.49266575  0.86857252  0.00000000  1.0
  Ti  Ti3  1  0.01215594  0.26415322  0.00000000  1.0
  Ti  Ti4  1  0.25199728  0.98784406  0.00000000  1.0
  Ti  Ti5  1  0.73584678  0.74800272  0.00000000  1.0
  Ti  Ti6  1  0.51745519  0.13234305  0.50000000  1.0
  Ti  Ti7  1  0.61488785  0.48254481  0.50000000  1.0
  Ti  Ti8  1  0.86765695  0.38511215  0.50000000  1.0
  Ti  Ti9  1  0.79838573  0.00899089  0.50000000  1.0
  Ti  Ti10  1  0.21060516  0.20161427  0.50000000  1.0
  Ti  Ti11  1  0.99100911  0.78939484  0.50000000  1.0
  P  P12  1  0.00000000  0.00000000  0.00000000  1.0
  P  P13  1  0.43761650  0.27958642  0.00000000  1.0
  P  P14  1  0.84197092  0.56238350  0.00000000  1.0
  P  P15  1  0.72041358  0.15802908  0.00000000  1.0
  P  P16  1  0.16812692  0.45401186  0.50000000  1.0
  P  P17  1  0.28588395  0.83187308  0.50000000  1.0
  P  P18  1  0.54598814  0.71411605  0.50000000  1.0

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