Tc2P3

传统材料 TRA

MP-ID: mp-9895 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tc2P3

MP-ID

mp-9895

Elements

Sites

Density

6.6802

g/cm³

Volume

287.28

Å³

Cell a

6.3091

Cell b

6.3310

Cell c

7.6803

α Angle

95.63

β Angle

101.75

γ Angle

104.42

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
11.92	7.4262	3.1	(0,0,1)
14.63	6.0555	4.9	(0,1,0)
16.77	5.2873	3.7	(1,0,-1)
17.38	5.1016	100.0	(0,1,-1)
17.80	4.9824	1.4	(1,-1,0)
20.33	4.3692	39.6	(0,1,1)
23.97	3.7131	5.8	(0,0,2)
26.11	3.4131	76.7	(0,1,-2)
29.19	3.0592	1.2	(1,1,1)
29.50	3.0277	3.1	(0,2,0)
29.63	3.0146	7.4	(2,-1,0)
29.65	3.0130	7.0	(2,0,-1)
30.07	2.9715	37.0	(0,2,-1)
30.11	2.9684	27.4	(2,0,0)
30.13	2.9659	26.9	(2,-1,-1)
30.14	2.9648	33.1	(0,1,2)
33.68	2.6614	35.9	(0,2,1)
33.86	2.6476	47.3	(2,-1,1)
33.91	2.6437	48.6	(2,0,-2)
35.11	2.5558	11.4	(2,0,1)
35.17	2.5516	10.7	(2,-1,-2)
35.18	2.5508	11.5	(0,2,-2)
36.05	2.4912	2.2	(2,-2,0)
36.06	2.4910	2.0	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.59162

eV/atom

Energy/atom

-16.37873

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3787

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.2173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

P · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.600

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Binary Alloy

Matrix Element

P · 0.600

Related Tasks

Related computation task IDs (2)

aaacarqx aaaelfed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9895

Reference Citation

The crystal structure and related material properties of Tc2P3 were obtained from the Materials Project database (MP-ID: mp-9895, 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_Tc2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30914419
_cell_length_b   6.33095143
_cell_length_c   7.68028838
_cell_angle_alpha   95.63105516
_cell_angle_beta   101.74858564
_cell_angle_gamma   104.42065286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2P3
_chemical_formula_sum   'Tc8 P12'
_cell_volume   287.27771564
_cell_formula_units_Z   4
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
  Tc  Tc0  1  0.90284050  0.41309987  0.14676787  1.0
  Tc  Tc1  1  0.09715950  0.58690013  0.85323213  1.0
  Tc  Tc2  1  0.37721107  0.41457249  0.14079170  1.0
  Tc  Tc3  1  0.62278893  0.58542751  0.85920830  1.0
  Tc  Tc4  1  0.53564326  0.86113280  0.36155058  1.0
  Tc  Tc5  1  0.46435674  0.13886720  0.63844942  1.0
  Tc  Tc6  1  0.07940713  0.86840377  0.36878188  1.0
  Tc  Tc7  1  0.92059287  0.13159623  0.63121812  1.0
  P  P8  1  0.73540921  0.57632834  0.36135839  1.0
  P  P9  1  0.26459079  0.42367166  0.63864161  1.0
  P  P10  1  0.23465649  0.56160982  0.38111895  1.0
  P  P11  1  0.76534351  0.43839018  0.61888105  1.0
  P  P12  1  0.86106707  0.13236726  0.31905786  1.0
  P  P13  1  0.13893293  0.86763274  0.68094214  1.0
  P  P14  1  0.37031413  0.14941702  0.32305710  1.0
  P  P15  1  0.62968587  0.85058298  0.67694290  1.0
  P  P16  1  0.53777251  0.18398261  0.96412682  1.0
  P  P17  1  0.46222749  0.81601739  0.03587318  1.0
  P  P18  1  0.03359318  0.17839948  0.95799186  1.0
  P  P19  1  0.96640682  0.82160052  0.04200814  1.0

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