Tc2As3

传统材料 TRA

MP-ID: mp-8886 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tc2As3

MP-ID

mp-8886

Elements

Sites

Density

8.4485

g/cm³

Volume

330.80

Å³

Cell a

6.6501

Cell b

6.6375

Cell c

8.0043

α Angle

95.52

β Angle

101.70

γ Angle

104.56

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
11.43	7.7431	4.3	(0,0,1)
13.95	6.3465	4.5	(0,1,0)
15.98	5.5463	4.8	(1,0,-1)
16.63	5.3308	57.0	(0,1,-1)
19.41	4.5728	16.8	(0,1,1)
21.11	4.2081	1.2	(1,-1,1)
22.97	3.8715	1.4	(0,0,2)
25.01	3.5599	27.1	(0,1,-2)
27.68	3.2228	1.0	(1,-1,-2)
28.12	3.1733	1.2	(0,2,0)
28.54	3.1277	16.2	(2,0,0)
28.59	3.1221	15.8	(2,-1,-1)
28.70	3.1105	15.5	(0,2,-1)
28.82	3.0982	14.0	(0,1,2)
32.13	2.7857	9.4	(2,-1,1)
32.28	2.7731	10.9	(2,0,-2)
33.33	2.6885	69.8	(2,0,1)
33.47	2.6775	67.4	(2,-1,-2)
33.62	2.6654	65.2	(0,2,-2)
34.21	2.6214	28.6	(2,-2,0)
34.26	2.6175	26.7	(2,1,-1)
34.76	2.5810	60.6	(0,0,3)
35.09	2.5577	7.1	(1,2,0)
35.34	2.5396	95.6	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.32470

eV/atom

Energy/atom

-19.53509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5351

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

1.2036

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

As · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Binary Alloy

Matrix Element

As · 0.600

Related Tasks

Related computation task IDs (5)

aaadnmuk aaadrmdc aaaelknt aaaetnic aaafwvye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8886

Reference Citation

The crystal structure and related material properties of Tc2As3 were obtained from the Materials Project database (MP-ID: mp-8886, 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_Tc2As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65010791
_cell_length_b   6.63752992
_cell_length_c   8.00430200
_cell_angle_alpha   95.51669182
_cell_angle_beta   101.69859196
_cell_angle_gamma   104.55957605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2As3
_chemical_formula_sum   'Tc8 As12'
_cell_volume   330.80465085
_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  0.91444222  0.42417841  0.14255622  1.0
  Tc  Tc1  1  0.08555778  0.57582159  0.85744378  1.0
  Tc  Tc2  1  0.36863445  0.42702350  0.13367776  1.0
  Tc  Tc3  1  0.63136555  0.57297650  0.86632224  1.0
  Tc  Tc4  1  0.53025021  0.86335124  0.36471303  1.0
  Tc  Tc5  1  0.46974979  0.13664876  0.63528697  1.0
  Tc  Tc6  1  0.08949579  0.87441921  0.37494623  1.0
  Tc  Tc7  1  0.91050421  0.12558079  0.62505377  1.0
  As  As8  1  0.73663004  0.59197396  0.34849637  1.0
  As  As9  1  0.26336996  0.40802604  0.65150363  1.0
  As  As10  1  0.23575332  0.56513065  0.38419571  1.0
  As  As11  1  0.76424668  0.43486935  0.61580429  1.0
  As  As12  1  0.85881884  0.12638314  0.31475494  1.0
  As  As13  1  0.14118116  0.87361686  0.68524606  1.0
  As  As14  1  0.37174054  0.15299470  0.32110817  1.0
  As  As15  1  0.62825946  0.84700530  0.67889183  1.0
  As  As16  1  0.54540016  0.20634067  0.96414382  1.0
  As  As17  1  0.45459984  0.79365933  0.03585618  1.0
  As  As18  1  0.03325288  0.19116621  0.95139683  1.0
  As  As19  1  0.96674712  0.80883379  0.04860317  1.0

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