Ba4Nd7ThSe16

MP-ID: mp-3295268 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ba4Nd7ThSe16

MP-ID

mp-3295268

Elements

Sites

Density

5.8174

g/cm³

Volume

871.86

Å³

Cell a

4.3257

Cell b

12.9134

Cell c

15.6087

α Angle

90.46

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
5.66	15.6081	4.8	(0,0,1)
6.85	12.9130	3.4	(0,1,0)
8.85	9.9891	3.0	(0,1,-1)
8.92	9.9101	2.5	(0,1,1)
11.34	7.8041	3.1	(0,0,2)
13.21	6.7031	4.0	(0,1,-2)
13.30	6.6553	5.7	(0,1,2)
13.72	6.4565	21.5	(0,2,0)
14.89	5.9492	1.1	(0,2,1)
17.04	5.2027	1.0	(0,0,3)
17.76	4.9946	7.4	(0,2,-2)
17.90	4.9550	18.5	(0,2,2)
18.44	4.8123	1.6	(0,1,3)
21.31	4.1686	7.7	(1,0,1)
21.37	4.1581	2.6	(0,3,-1)
21.85	4.0672	2.4	(0,2,-3)
22.03	4.0352	1.6	(0,2,3)
22.40	3.9695	2.3	(1,1,-1)
22.79	3.9020	69.5	(0,0,4)
23.52	3.7820	65.8	(0,3,-2)
23.69	3.7562	65.6	(0,3,2)
23.77	3.7436	1.5	(0,1,-4)
24.49	3.6346	41.3	(1,1,-2)
24.54	3.6269	39.4	(1,1,2)

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Energy Properties

Formation Energy/atom

-2.23928

eV/atom

Energy/atom

-24.18159

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1816

eV/atom

Volume/atom

31.14

Å³

c/a Ratio

3.6083

Electronic Properties

Metallic

Non-metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Related Tasks

Related computation task IDs (1)

aaahfmrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295268

Reference Citation

The crystal structure and related material properties of Ba4Nd7ThSe16 were obtained from the Materials Project database (MP-ID: mp-3295268, 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_Ba4Nd7ThSe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32570978
_cell_length_b   12.91337348
_cell_length_c   15.60865445
_cell_angle_alpha   90.46328655
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Nd7ThSe16
_chemical_formula_sum   'Ba4 Nd7 Th1 Se16'
_cell_volume   871.86322408
_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
  Ba  Ba0  1  0.25000000  0.75156224  0.33687119  1.0
  Ba  Ba1  1  0.25000000  0.25653293  0.15867299  1.0
  Ba  Ba2  1  0.75000000  0.24516698  0.66525172  1.0
  Ba  Ba3  1  0.75000000  0.74402970  0.83749708  1.0
  Nd  Nd4  1  0.25000000  0.42703893  0.39300076  1.0
  Nd  Nd5  1  0.25000000  0.92017131  0.10229249  1.0
  Nd  Nd6  1  0.75000000  0.56992691  0.60763516  1.0
  Nd  Nd7  1  0.75000000  0.07715840  0.89514413  1.0
  Nd  Nd8  1  0.25000000  0.42490132  0.89900198  1.0
  Nd  Nd9  1  0.25000000  0.92085530  0.60474611  1.0
  Nd  Nd10  1  0.75000000  0.57794971  0.10239683  1.0
  Th  Th11  1  0.75000000  0.07848515  0.39836364  1.0
  Se  Se12  1  0.25000000  0.21152960  0.82808866  1.0
  Se  Se13  1  0.25000000  0.70989147  0.67104901  1.0
  Se  Se14  1  0.75000000  0.79070988  0.17624979  1.0
  Se  Se15  1  0.75000000  0.28645827  0.32595271  1.0
  Se  Se16  1  0.25000000  0.13191892  0.52131910  1.0
  Se  Se17  1  0.25000000  0.63583578  0.97854320  1.0
  Se  Se18  1  0.75000000  0.87289354  0.47352840  1.0
  Se  Se19  1  0.75000000  0.36785034  0.02321314  1.0
  Se  Se20  1  0.25000000  0.51720496  0.21830913  1.0
  Se  Se21  1  0.25000000  0.01889295  0.28313057  1.0
  Se  Se22  1  0.75000000  0.48254388  0.78294633  1.0
  Se  Se23  1  0.75000000  0.98529471  0.71690939  1.0
  Se  Se24  1  0.25000000  0.41471879  0.57970305  1.0
  Se  Se25  1  0.25000000  0.91946847  0.91679974  1.0
  Se  Se26  1  0.75000000  0.58229242  0.42069422  1.0
  Se  Se27  1  0.75000000  0.07871911  0.08269247  1.0

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